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

C15H18ClNO4 — CID 78923375

IUPAC(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(Cl)c(OCC(=O)N2CCC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C15H18ClNO4/c1-10-4-5-12(16)13(7-10)21-9-14(18)17-6-2-3-11(8-17)15(19)20/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyQPHIWHCMUYFPHT-NSHDSACASA-N
MW311.76 g/mol
LogP2.35
Rot. Bonds4

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

(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid (PubChem CID 78923375) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is (3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
PubChem CID78923375
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(Cl)c(OCC(=O)N2CCC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C15H18ClNO4/c1-10-4-5-12(16)13(7-10)21-9-14(18)17-6-2-3-11(8-17)15(19)20/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyQPHIWHCMUYFPHT-NSHDSACASA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-5-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390761
1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63033015
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81126899
2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680353
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403512
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 51518691
(3R)-1-[2-(2,5-dichlorophenoxy)acetyl]piperidine-3-carboxamide
CID 8578422
1-[2-(2,3-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092118
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid (CID 78923375) is (3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid is Cc1ccc(Cl)c(OCC(=O)N2CCC[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid?
The InChIKey is QPHIWHCMUYFPHT-NSHDSACASA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-10-4-5-12(16)13(7-10)21-9-14(18)17-6-2-3-11(8-17)15(19)20/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 78923375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).