1-(Thien-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate
PubChem CID
44118590
Structure
Molecular Formula
Synonyms
- 944450-84-4
- 1-(Thien-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate
- 1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid;hydrate;hydrochloride
- 1-(Thiophen-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate
- 1-[(thiophen-2-yl)methyl]piperidine-4-carboxylic acid hydrate hydrochloride
Molecular Weight
279.78 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Component Compounds
Dates
- Create:2009-07-21
- Modify:2025-01-18
Chemical Structure Depiction
3D Conformer of Parent
1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid;hydrate;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C11H15NO2S.ClH.H2O/c13-11(14)9-3-5-12(6-4-9)8-10-2-1-7-15-10;;/h1-2,7,9H,3-6,8H2,(H,13,14);1H;1H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
YUUKLZNSOZECHH-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C1CN(CCC1C(=O)O)CC2=CC=CS2.O.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H18ClNO3S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
944450-84-4
- 944450-84-4
- 1-(Thien-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate
- 1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid;hydrate;hydrochloride
- 1-(Thiophen-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate
- 1-[(thiophen-2-yl)methyl]piperidine-4-carboxylic acid hydrate hydrochloride
- 1-(Thien-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate 97%
- MFCD09864824
- DTXSID30656897
- DB-180364
- 1-[(Thiophen-2-yl)methyl]piperidine-4-carboxylic acid--hydrogen chloride--water (1/1/1)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
279.78 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
279.0695923 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
279.0695923 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
69.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
227
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSTox1-[(Thiophen-2-yl)methyl]piperidine-4-carboxylic acid--hydrogen chloride--water (1/1/1)https://comptox.epa.gov/dashboard/DTXSID30656897
- Wikidata1-[(Thiophen-2-yl)methyl]piperidine-4-carboxylic acid--hydrogen chloride--water (1/1/1)https://www.wikidata.org/wiki/Q82571981
- PubChem
CONTENTS