(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid

C14H21NO3 — CID 81126342

IUPAC(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CC2=CCCCC2)C1
InChIInChI=1S/C14H21NO3/c16-13(9-11-5-2-1-3-6-11)15-8-4-7-12(10-15)14(17)18/h5,12H,1-4,6-10H2,(H,17,18)/t12-/m0/s1
InChIKeyFCCAUOXVSPSVTF-LBPRGKRZSA-N
MW251.33 g/mol
LogP2.20
Rot. Bonds3

About (3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 81126342) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID81126342
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CC2=CCCCC2)C1
InChIInChI=1S/C14H21NO3/c16-13(9-11-5-2-1-3-6-11)15-8-4-7-12(10-15)14(17)18/h5,12H,1-4,6-10H2,(H,17,18)/t12-/m0/s1
InChIKeyFCCAUOXVSPSVTF-LBPRGKRZSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]methylamino]acetic acid
CID 106813470
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 63563096
2-(cyclohexen-1-yl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 86768420
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
1-[2-(cyclohepten-1-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010199
propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate
CID 129398630
2-(cyclohexen-1-yl)-1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 25452205
3-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 45229164
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
2-[(2S)-4-[2-(cyclohexen-1-yl)acetyl]morpholin-2-yl]acetic acid
CID 124515383
1-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129490005
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid (CID 81126342) is (3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)CC2=CCCCC2)C1.
What is the InChIKey of (3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is FCCAUOXVSPSVTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3/c16-13(9-11-5-2-1-3-6-11)15-8-4-7-12(10-15)14(17)18/h5,12H,1-4,6-10H2,(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81126342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).