1-(2-benzylbenzoyl)piperidine-3-carboxylic acid

C20H21NO3 — CID 45429245

IUPAC1-(2-benzylbenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)c2ccccc2Cc2ccccc2)C1
InChIInChI=1S/C20H21NO3/c22-19(21-12-6-10-17(14-21)20(23)24)18-11-5-4-9-16(18)13-15-7-2-1-3-8-15/h1-5,7-9,11,17H,6,10,12-14H2,(H,23,24)
InChIKeyRQHMMBGNIQUHTD-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.21
Rot. Bonds4

About 1-(2-benzylbenzoyl)piperidine-3-carboxylic acid

1-(2-benzylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 45429245) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-(2-benzylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzylbenzoyl)piperidine-3-carboxylic acid
PubChem CID45429245
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-(2-benzylbenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)c2ccccc2Cc2ccccc2)C1
InChIInChI=1S/C20H21NO3/c22-19(21-12-6-10-17(14-21)20(23)24)18-11-5-4-9-16(18)13-15-7-2-1-3-8-15/h1-5,7-9,11,17H,6,10,12-14H2,(H,23,24)
InChIKeyRQHMMBGNIQUHTD-UHFFFAOYSA-N
XLogP3.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703438
azocan-1-yl-(2-benzylphenyl)methanone
CID 112793165
(2-benzylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110878417
N-(2-aminoethyl)-1-(2-benzylbenzoyl)piperidine-3-carboxamide
CID 119480881
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
1-[2-(2-phenylethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119355127
(3R)-1-(2-benzoylbenzoyl)piperidine-3-carboxylic acid
CID 97233562
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-benzylphenyl)methanone
CID 125135374
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658
(2-benzylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637270
(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671
(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 119112070

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-benzylbenzoyl)piperidine-3-carboxylic acid (CID 45429245) is 1-(2-benzylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-benzylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-benzylbenzoyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)c2ccccc2Cc2ccccc2)C1.
What is the InChIKey of 1-(2-benzylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is RQHMMBGNIQUHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-19(21-12-6-10-17(14-21)20(23)24)18-11-5-4-9-16(18)13-15-7-2-1-3-8-15/h1-5,7-9,11,17H,6,10,12-14H2,(H,23,24).
What are the key properties of 1-(2-benzylbenzoyl)piperidine-3-carboxylic acid?
1-(2-benzylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 45429245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).