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

C16H25NO4 — CID 104962384

IUPAC(1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1CCC(CO)(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CC1
InChIInChI=1S/C16H25NO4/c1-11-6-8-16(10-18,9-7-11)17-14(19)12-4-2-3-5-13(12)15(20)21/h2-3,11-13,18H,4-10H2,1H3,(H,17,19)(H,20,21)/t11?,12-,13+,16?/m1/s1
InChIKeyLFVUCZOTVXZHRC-WULFKBJJSA-N
MW295.38 g/mol
LogP1.71
Rot. Bonds4

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

(1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962384) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962384
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1CCC(CO)(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CC1
InChIInChI=1S/C16H25NO4/c1-11-6-8-16(10-18,9-7-11)17-14(19)12-4-2-3-5-13(12)15(20)21/h2-3,11-13,18H,4-10H2,1H3,(H,17,19)(H,20,21)/t11?,12-,13+,16?/m1/s1
InChIKeyLFVUCZOTVXZHRC-WULFKBJJSA-N
XLogP1.71
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 62553169
N-[1-(hydroxymethyl)-4-methylcyclohexyl]cyclopropanecarboxamide
CID 62525414
(2R,5S)-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945188
N-[1-(hydroxymethyl)-4-methylcyclohexyl]prop-2-enamide
CID 62526480
N-[1-(hydroxymethyl)cyclopropyl]cyclopent-3-ene-1-carboxamide
CID 115764739
(1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 51427698
2-amino-2-ethyl-N-[1-(hydroxymethyl)-4-methylcyclohexyl]butanamide
CID 79813853
(2S)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]oxolane-2-carboxamide
CID 94468705
1-ethyl-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
CID 62525823
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid
CID 103248769
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide
CID 62526110
3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid
CID 114898352

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962384) is (1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1CCC(CO)(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CC1.
What is the InChIKey of (1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LFVUCZOTVXZHRC-WULFKBJJSA-N. The full InChI is InChI=1S/C16H25NO4/c1-11-6-8-16(10-18,9-7-11)17-14(19)12-4-2-3-5-13(12)15(20)21/h2-3,11-13,18H,4-10H2,1H3,(H,17,19)(H,20,21)/t11?,12-,13+,16?/m1/s1.
What are the key properties of (1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).