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4-(1-(((9H-fluoren-9-yl)methoxy)carbonyl)piperidin-4-yl)butanoic acid

PubChem CID
17040157
Structure
4-(1-(((9H-fluoren-9-yl)methoxy)carbonyl)piperidin-4-yl)butanoic acid_small.png
4-(1-(((9H-fluoren-9-yl)methoxy)carbonyl)piperidin-4-yl)butanoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 885274-47-5
  • 4-(1-FMOC-PIPERIDIN-4-YL)-BUTYRIC ACID
  • 4-(1-(((9H-fluoren-9-yl)methoxy)carbonyl)piperidin-4-yl)butanoic acid
  • 1-FMOC-4-(3-CARBOXY-PROPYL)-PIPERIDINE
  • 4-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]butanoic acid
Molecular Weight
393.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-11-13
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-(1-(((9H-fluoren-9-yl)methoxy)carbonyl)piperidin-4-yl)butanoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]butanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C24H27NO4/c26-23(27)11-5-6-17-12-14-25(15-13-17)24(28)29-16-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,17,22H,5-6,11-16H2,(H,26,27)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

YYRZYEJDKCYTOM-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1CN(CCC1CCCC(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C24H27NO4
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
393.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
393.19400834 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
393.19400834 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
66.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
549
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-piperidinebutanoic acid
    https://commonchemistry.cas.org/detail?cas_rn=885274-47-5
  2. EPA DSSTox
    4-(1-{[(9H-Fluoren-9-yl)methoxy]carbonyl}piperidin-4-yl)butanoic acid
    https://comptox.epa.gov/dashboard/DTXSID90589233
  3. Wikidata
    4-(1-{[(9H-Fluoren-9-yl)methoxy]carbonyl}piperidin-4-yl)butanoic acid
    https://www.wikidata.org/wiki/Q82482472
  4. PubChem
  5. PATENTSCOPE (WIPO)
CONTENTS