(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid

C15H18ClNO4 — CID 51519873

IUPAC(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1CC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H18ClNO4/c1-21-13-5-4-12(16)7-11(13)8-14(18)17-6-2-3-10(9-17)15(19)20/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyBSKDRGAOAYFMLZ-JTQLQIEISA-N
MW311.76 g/mol
LogP2.21
Rot. Bonds4

About (3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid (PubChem CID 51519873) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is (3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
PubChem CID51519873
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1CC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H18ClNO4/c1-21-13-5-4-12(16)7-11(13)8-14(18)17-6-2-3-10(9-17)15(19)20/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyBSKDRGAOAYFMLZ-JTQLQIEISA-N
XLogP2.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide
CID 172675142
2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029346
(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 98024202
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106
1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 120684308
2-(5-chloro-2-methoxyphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900213
2-(5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110767238
2-(5-chloro-2-methoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559727
2-(5-chloro-2-methoxyphenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957270
(3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 97323831
2-[1-[2-(5-chloro-2-methoxyphenyl)acetyl]pyrrolidin-2-yl]acetic acid
CID 61372432
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid (CID 51519873) is (3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid is COc1ccc(Cl)cc1CC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is BSKDRGAOAYFMLZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-21-13-5-4-12(16)7-11(13)8-14(18)17-6-2-3-10(9-17)15(19)20/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 51519873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).