2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid

C14H18ClNO2 — CID 11323120

IUPAC2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)O)C1
InChIInChI=1S/C14H18ClNO2/c1-16-7-6-13(11(9-16)8-14(17)18)10-2-4-12(15)5-3-10/h2-5,11,13H,6-9H2,1H3,(H,17,18)/t11-,13+/m0/s1
InChIKeyQEBZNCBTDUQTGK-WCQYABFASA-N
MW267.76 g/mol
LogP2.85
Rot. Bonds3

About 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid

2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid (PubChem CID 11323120) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid
PubChem CID11323120
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)O)C1
InChIInChI=1S/C14H18ClNO2/c1-16-7-6-13(11(9-16)8-14(17)18)10-2-4-12(15)5-3-10/h2-5,11,13H,6-9H2,1H3,(H,17,18)/t11-,13+/m0/s1
InChIKeyQEBZNCBTDUQTGK-WCQYABFASA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Baclofen
CID 2284
Arbaclofen
CID 44602
(S)-Baclofen
CID 44600
(3S,4S)-Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10355644
Methyl (3R,4R)-4-(4-chlorophenyl)-1-methyl-3-piperidinecarboxylate
CID 12972671
Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, hydrochloride (1:1)
CID 6602720
Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10015831
(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid methyl ester
CID 10333222
4-(4-Chloro-phenyl)-1-methyl-piperidine-4-carboxylic acid ethyl ester
CID 11267111
(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid methyl ester
CID 12972672
Arbaclofen Hydrochloride
CID 44601
[(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidin-3-yl]-acetic acid 3-phenyl-propyl ester
CID 10340085

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid (CID 11323120) is 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid?
The InChIKey is QEBZNCBTDUQTGK-WCQYABFASA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-16-7-6-13(11(9-16)8-14(17)18)10-2-4-12(15)5-3-10/h2-5,11,13H,6-9H2,1H3,(H,17,18)/t11-,13+/m0/s1.
What are the key properties of 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid?
2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid has a molecular weight of 267.76 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 11323120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).