1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid

C17H18ClNO2S — CID 3977466

IUPAC1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(Cl)c2)c2cccs2)C1
InChIInChI=1S/C17H18ClNO2S/c18-14-6-1-4-12(10-14)16(15-7-3-9-22-15)19-8-2-5-13(11-19)17(20)21/h1,3-4,6-7,9-10,13,16H,2,5,8,11H2,(H,20,21)
InChIKeyKCLJRHXYTBCVEX-UHFFFAOYSA-N
MW335.86 g/mol
LogP4.29
Rot. Bonds4

About 1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid

1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 3977466) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
PubChem CID3977466
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC Name1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(Cl)c2)c2cccs2)C1
InChIInChI=1S/C17H18ClNO2S/c18-14-6-1-4-12(10-14)16(15-7-3-9-22-15)19-8-2-5-13(11-19)17(20)21/h1,3-4,6-7,9-10,13,16H,2,5,8,11H2,(H,20,21)
InChIKeyKCLJRHXYTBCVEX-UHFFFAOYSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4595412
1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3560605
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5024363
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798
1-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3452120
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4541327
1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
CID 3347577
1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3955631
1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4676977
1-[(2,4-difluorophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 5014352

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid (CID 3977466) is 1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2cccc(Cl)c2)c2cccs2)C1.
What is the InChIKey of 1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is KCLJRHXYTBCVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c18-14-6-1-4-12(10-14)16(15-7-3-9-22-15)19-8-2-5-13(11-19)17(20)21/h1,3-4,6-7,9-10,13,16H,2,5,8,11H2,(H,20,21).
What are the key properties of 1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid?
1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid has a molecular weight of 335.86 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3977466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).