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

C16H19NO4 — CID 104962350

IUPAC(1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccccc1N(C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H19NO4/c1-17(13-9-5-6-10-14(13)21-2)15(18)11-7-3-4-8-12(11)16(19)20/h3-6,9-12H,7-8H2,1-2H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyWUEYQCTYJVFBAV-NEPJUHHUSA-N
MW289.33 g/mol
LogP2.33
Rot. Bonds4

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

(1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962350) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962350
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccccc1N(C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H19NO4/c1-17(13-9-5-6-10-14(13)21-2)15(18)11-7-3-4-8-12(11)16(19)20/h3-6,9-12H,7-8H2,1-2H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyWUEYQCTYJVFBAV-NEPJUHHUSA-N
XLogP2.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63782486
3-[(2-methoxyphenyl)-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835053
(1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962351
(1R,2S)-1-N,2-N-dimethyl-1-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
CID 92533966
N-(2-methoxyphenyl)-N-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51121534
N-(2-methoxyphenyl)-N-methylpiperazine-2-carboxamide
CID 63104359
(1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
CID 1069252
1-[(2-methoxyphenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097334
(1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107734001
2-ethyl-2-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
CID 79815181
2-[2-[[(2-methoxyphenyl)-methylcarbamoyl]amino]-2-oxoethoxy]acetic acid
CID 62002291
(1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962361

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962350) is (1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1ccccc1N(C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WUEYQCTYJVFBAV-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17(13-9-5-6-10-14(13)21-2)15(18)11-7-3-4-8-12(11)16(19)20/h3-6,9-12H,7-8H2,1-2H3,(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).