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

C15H23NO3 — CID 11894945

IUPAC(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
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)/t10-,11+,12-,13+/m0/s1
InChIKeyHQGJKFJOZCPTLE-QNWHQSFQSA-N
MW265.35 g/mol
LogP2.35
Rot. Bonds3

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

(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 11894945) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID11894945
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
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)/t10-,11+,12-,13+/m0/s1
InChIKeyHQGJKFJOZCPTLE-QNWHQSFQSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11894940
2-methyl-N-(2-methylcyclohexyl)cyclopropane-1-carboxamide
CID 4084655
(1S,6R)-6-[(2-methoxycyclopentyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962368
(1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide
CID 100842555
2-[(2-methylcyclopentanecarbonyl)amino]cyclohexane-1-carboxylic acid
CID 107175594
(1S,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40569411
(1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962479
(1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 51427698
trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid
CID 97161395
trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124780718
4-amino-2-methyl-N-(2-methylcyclohexyl)cyclohexane-1-carboxamide
CID 62781647
(1S,6R)-6-[(4-hydroxycyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93365688

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 11894945) is (1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid 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-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HQGJKFJOZCPTLE-QNWHQSFQSA-N. 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)/t10-,11+,12-,13+/m0/s1.
What are the key properties of (1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 11894945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).