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Tert-butyl 2-[butyl(cyclopropyl)amino]propanoate

PubChem CID
64687970
Structure
Tert-butyl 2-[butyl(cyclopropyl)amino]propanoate_small.png
Tert-butyl 2-[butyl(cyclopropyl)amino]propanoate_3D_Structure.png
Molecular Formula
Synonyms
AKOS014014939
Molecular Weight
241.37 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-10-23
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Tert-butyl 2-[butyl(cyclopropyl)amino]propanoate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
cPr-DL-N(Bu)Ala-OtBu
Sequence
A
IUPAC
N-butyl-N-cyclopropyl-DL-alanine tert-butyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

tert-butyl 2-[butyl(cyclopropyl)amino]propanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C14H27NO2/c1-6-7-10-15(12-8-9-12)11(2)13(16)17-14(3,4)5/h11-12H,6-10H2,1-5H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

NYCXXAIXRWXLJQ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CCCCN(C1CC1)C(C)C(=O)OC(C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C14H27NO2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
241.37 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
241.204179104 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
241.204179104 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
29.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
253
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
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)

6 Chemical Vendors

7 Information Sources

CONTENTS