(3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid

C16H22N2O3 — CID 104591978

IUPAC(3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
SMILESCC(CNC(=O)N1CCC[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-12(13-6-3-2-4-7-13)10-17-16(21)18-9-5-8-14(11-18)15(19)20/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,17,21)(H,19,20)/t12?,14-/m0/s1
InChIKeyBPBFXQGRXNOKCF-PYMCNQPYSA-N
MW290.36 g/mol
LogP2.30
Rot. Bonds4

About (3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid

(3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 104591978) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID104591978
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
SMILESCC(CNC(=O)N1CCC[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-12(13-6-3-2-4-7-13)10-17-16(21)18-9-5-8-14(11-18)15(19)20/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,17,21)(H,19,20)/t12?,14-/m0/s1
InChIKeyBPBFXQGRXNOKCF-PYMCNQPYSA-N
XLogP2.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104592009
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
4-(cyclobutanecarbonyl)-N-(2-phenylpropyl)piperazine-1-carboxamide
CID 119068329
1-(2-phenoxypropylcarbamoyl)piperidine-3-carboxylic acid
CID 122002158
(3S)-1-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]piperidine-3-carboxylic acid
CID 102907206
(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889923
(3R)-1-N,1-N-diethyl-3-N-[(2R)-2-phenylpropyl]piperidine-1,3-dicarboxamide
CID 51941120
(3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104861473
(3R)-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 81120555
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
(3R)-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 81120213
1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122004198

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid (CID 104591978) is (3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid is CC(CNC(=O)N1CCC[C@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is BPBFXQGRXNOKCF-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(13-6-3-2-4-7-13)10-17-16(21)18-9-5-8-14(11-18)15(19)20/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,17,21)(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid?
(3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 104591978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).