(3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid

C22H25NO3 — CID 119174340

IUPAC(3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CC(Cc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H25NO3/c24-21(23-13-7-12-19(16-23)22(25)26)15-20(18-10-5-2-6-11-18)14-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,25,26)/t19-,20?/m0/s1
InChIKeyLQQVTASOBXKONP-XJDOXCRVSA-N
MW351.45 g/mol
LogP3.73
Rot. Bonds6

About (3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid

(3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid (PubChem CID 119174340) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid
PubChem CID119174340
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CC(Cc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H25NO3/c24-21(23-13-7-12-19(16-23)22(25)26)15-20(18-10-5-2-6-11-18)14-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,25,26)/t19-,20?/m0/s1
InChIKeyLQQVTASOBXKONP-XJDOXCRVSA-N
XLogP3.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-phenylpentanoyl)piperidine-3-carboxylic acid
CID 119167620
(3R)-1-(3-amino-3-phenylpropanoyl)piperidine-3-carboxylic acid
CID 81120276
1-[3-(methylaminomethyl)piperidin-1-yl]-3,4-diphenylbutan-1-one
CID 119396870
1-[(3R)-3-aminopyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
CID 119411312
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861
1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one
CID 119416394
2-[1-(3,4-diphenylbutanoyl)piperidin-4-yl]acetic acid
CID 119178891
(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid
CID 125149572
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
1-[3-(4-methoxyphenyl)pentanoyl]piperidine-3-carboxylic acid
CID 120684317
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 119167632

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid (CID 119174340) is (3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)CC(Cc2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid?
The InChIKey is LQQVTASOBXKONP-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H25NO3/c24-21(23-13-7-12-19(16-23)22(25)26)15-20(18-10-5-2-6-11-18)14-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,25,26)/t19-,20?/m0/s1.
What are the key properties of (3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid?
(3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid has a molecular weight of 351.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119174340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).