(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid

C13H15NO4 — CID 140888273

IUPAC(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CCNC(=O)[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-18-9-4-2-8(3-5-9)10-6-7-14-12(15)11(10)13(16)17/h2-5,10-11H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-,11-/m0/s1
InChIKeyFYYGJWGGRGYHMU-QWRGUYRKSA-N
MW249.27 g/mol
LogP1.00
Rot. Bonds3

About (3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid

(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid (PubChem CID 140888273) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
PubChem CID140888273
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CCNC(=O)[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-18-9-4-2-8(3-5-9)10-6-7-14-12(15)11(10)13(16)17/h2-5,10-11H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-,11-/m0/s1
InChIKeyFYYGJWGGRGYHMU-QWRGUYRKSA-N
XLogP1.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-methoxyphenyl)pyrrolidin-2-one
CID 94827666
(3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 155904610
(3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124842580
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
(3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 7145970
4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
CID 84809134
4-(6-methoxy-3-pyridinyl)-2-oxopyrrolidine-3-carboxylic acid
CID 126643889
4-(cyclohexanecarbonyl)-3-(4-methoxyphenyl)piperazin-2-one
CID 110644909
5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid
CID 18961071
4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 126643720
2-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid
CID 68902237
3-(4-methoxyphenyl)-4-(2,3,4-trifluorobenzoyl)piperazin-2-one
CID 110420415

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid (CID 140888273) is (3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid is COc1ccc([C@@H]2CCNC(=O)[C@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid?
The InChIKey is FYYGJWGGRGYHMU-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-9-4-2-8(3-5-9)10-6-7-14-12(15)11(10)13(16)17/h2-5,10-11H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-,11-/m0/s1.
What are the key properties of (3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid?
(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 140888273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).