6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H25NO3 — CID 81387090

IUPAC6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](NC(=O)C1CC=CCC1C(=O)O)C1CCCCC1
InChIInChI=1S/C16H25NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h5-6,11-14H,2-4,7-10H2,1H3,(H,17,18)(H,19,20)/t11-,13?,14?/m0/s1
InChIKeyFVIGXPUOGCKQCY-XGNXJENSSA-N
MW279.38 g/mol
LogP2.74
Rot. Bonds4

About 6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 81387090) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID81387090
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](NC(=O)C1CC=CCC1C(=O)O)C1CCCCC1
InChIInChI=1S/C16H25NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h5-6,11-14H,2-4,7-10H2,1H3,(H,17,18)(H,19,20)/t11-,13?,14?/m0/s1
InChIKeyFVIGXPUOGCKQCY-XGNXJENSSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962744
(1S,6R)-6-(1-cyclopropylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962000
2-[[(1R)-1-cyclohexylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 81387173
2-[[(1R)-1-cyclopentylethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103979033
2-[[(1R)-1-cyclopentylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 81385531
(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962458
2-(1-cyclopropylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60790933
(1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124717093
2-amino-N-[(1S)-1-cycloheptylethyl]cycloheptane-1-carboxamide
CID 81392541
(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962101
(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124745374
N-[(1R)-1-cyclohexylethyl]-4-methylpyrrolidine-3-carboxamide
CID 81385804

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 81387090) is 6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is C[C@H](NC(=O)C1CC=CCC1C(=O)O)C1CCCCC1.
What is the InChIKey of 6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FVIGXPUOGCKQCY-XGNXJENSSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h5-6,11-14H,2-4,7-10H2,1H3,(H,17,18)(H,19,20)/t11-,13?,14?/m0/s1.
What are the key properties of 6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 81387090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).