(1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide

C14H23NO — CID 100842555

IUPAC(1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C14H23NO/c1-11-7-5-6-10-13(11)15-14(16)12-8-3-2-4-9-12/h2-3,11-13H,4-10H2,1H3,(H,15,16)/t11-,12-,13+/m1/s1
InChIKeyJMIXFUHQAGMRJT-UPJWGTAASA-N
MW221.34 g/mol
LogP3.04
Rot. Bonds2

About (1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide (PubChem CID 100842555) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide
PubChem CID100842555
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C14H23NO/c1-11-7-5-6-10-13(11)15-14(16)12-8-3-2-4-9-12/h2-3,11-13H,4-10H2,1H3,(H,15,16)/t11-,12-,13+/m1/s1
InChIKeyJMIXFUHQAGMRJT-UPJWGTAASA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11894945
(1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11894940
N-[(1R,2R)-2-hydroxycyclohexyl]cyclopent-3-ene-1-carboxamide
CID 104927999
trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid
CID 97161395
N-(3-hydroxycyclohexyl)cyclohex-3-ene-1-carboxamide
CID 71786222
(1S)-N'-(cyclopentanecarbonyl)cyclohex-3-ene-1-carbohydrazide
CID 51983300
(1R)-N'-(cyclopentanecarbonyl)cyclohex-3-ene-1-carbohydrazide
CID 51983299
2-methyl-N-(2-methylcyclohexyl)cyclopropane-1-carboxamide
CID 4084655
(1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide
CID 100900016
6-methyl-N-(2-methylcyclohexyl)piperidine-3-carboxamide
CID 24707818
N-(2-methylpiperidin-3-yl)cyclopent-3-ene-1-carboxamide
CID 114694966
N-[(1S,2R)-2-methylcyclohexyl]-4-pyrrol-1-ylcyclohexane-1-carboxamide
CID 95151166

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide (CID 100842555) is (1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide is C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is JMIXFUHQAGMRJT-UPJWGTAASA-N. The full InChI is InChI=1S/C14H23NO/c1-11-7-5-6-10-13(11)15-14(16)12-8-3-2-4-9-12/h2-3,11-13H,4-10H2,1H3,(H,15,16)/t11-,12-,13+/m1/s1.
What are the key properties of (1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 221.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 100842555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).