(1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H23NO3 — CID 51427698

IUPAC(1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1CCC(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)CC1
InChIInChI=1S/C15H23NO3/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(18)19/h2-3,10-13H,4-9H2,1H3,(H,16,17)(H,18,19)/t10?,11?,12-,13-/m0/s1
InChIKeyPUCNMHASSRPEKB-TYUFSLCMSA-N
MW265.35 g/mol
LogP2.35
Rot. Bonds3

About (1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 51427698) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID51427698
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1CCC(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)CC1
InChIInChI=1S/C15H23NO3/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(18)19/h2-3,10-13H,4-9H2,1H3,(H,16,17)(H,18,19)/t10?,11?,12-,13-/m0/s1
InChIKeyPUCNMHASSRPEKB-TYUFSLCMSA-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'}

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Related Compounds

(1S,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40569411
(1S,6R)-6-[(4-hydroxycyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93365688
(1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962268
(1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962133
cis-(1S,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114091666
(1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114118848
(1S,6R)-6-[(1,2-dimethylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962614
(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11894945
6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 63363591
(1S,6R)-6-[(2-methoxycyclopentyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962368
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
2-[(3-methylcyclopentyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 114543550

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 51427698) is (1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1CCC(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)CC1.
What is the InChIKey of (1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PUCNMHASSRPEKB-TYUFSLCMSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(18)19/h2-3,10-13H,4-9H2,1H3,(H,16,17)(H,18,19)/t10?,11?,12-,13-/m0/s1.
What are the key properties of (1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(4-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,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 51427698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).