(1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate

C15H22NO3- — CID 11894940

IUPAC(1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H23NO3/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15(18)19/h3-4,10-13H,2,5-9H2,1H3,(H,16,17)(H,18,19)/p-1/t10-,11+,12-,13-/m0/s1
InChIKeyHQGJKFJOZCPTLE-RNJOBUHISA-M
MW264.34 g/mol
LogP1.01
Rot. Bonds3

About (1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 11894940) has the molecular formula C15H22NO3- and a molecular weight of 264.34 g/mol. Its IUPAC name is (1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID11894940
Molecular FormulaC15H22NO3-
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name(1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H23NO3/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15(18)19/h3-4,10-13H,2,5-9H2,1H3,(H,16,17)(H,18,19)/p-1/t10-,11+,12-,13-/m0/s1
InChIKeyHQGJKFJOZCPTLE-RNJOBUHISA-M
XLogP1.01
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11894945
2-methyl-N-(2-methylcyclohexyl)cyclopropane-1-carboxamide
CID 4084655
(1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide
CID 100842555
(1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11906164
4-amino-2-methyl-N-(2-methylcyclohexyl)cyclohexane-1-carboxamide
CID 62781647
(1S,6R)-6-[(2-methoxycyclopentyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962368
2-[(2-methylcyclopentanecarbonyl)amino]cyclohexane-1-carboxylic acid
CID 107175594
2-methyl-N-(2-methylcyclopentyl)pyrrolidine-3-carboxamide
CID 79384002
(2-methylcyclohexyl)urea
CID 3345444
N-[(1S,2R)-2-methylcyclohexyl]-N'-[(1S,2S)-2-methylcyclohexyl]hexanediamide
CID 124778988
trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid
CID 97161395
cadmium(2+);bis(2-methylcyclohexane-1-carboxylate)
CID 22603924

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 11894940) is (1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate is C[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is HQGJKFJOZCPTLE-RNJOBUHISA-M. The full InChI is InChI=1S/C15H23NO3/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15(18)19/h3-4,10-13H,2,5-9H2,1H3,(H,16,17)(H,18,19)/p-1/t10-,11+,12-,13-/m0/s1.
What are the key properties of (1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 264.34 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11894940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).