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

C16H19NO4 — CID 104962351

IUPAC(1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cccc(N(C)C(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1
InChIInChI=1S/C16H19NO4/c1-17(11-6-5-7-12(10-11)21-2)15(18)13-8-3-4-9-14(13)16(19)20/h3-7,10,13-14H,8-9H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyWXYWTEZWSYQZKB-KGLIPLIRSA-N
MW289.33 g/mol
LogP2.33
Rot. Bonds4

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

(1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962351) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962351
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cccc(N(C)C(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1
InChIInChI=1S/C16H19NO4/c1-17(11-6-5-7-12(10-11)21-2)15(18)13-8-3-4-9-14(13)16(19)20/h3-7,10,13-14H,8-9H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyWXYWTEZWSYQZKB-KGLIPLIRSA-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

(1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107734001
(1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962361
(3S,4S)-N-(3-methoxyphenyl)-N,4-dimethylpyrrolidine-3-carboxamide
CID 114084877
(1R,2S)-1-N,2-N-dimethyl-1-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
CID 92533966
4-[[(3-methoxyphenyl)-methylcarbamoyl]amino]oxolane-3-carboxylic acid
CID 66240767
(1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962350
1-[(3-methoxyphenyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 62001735
propan-2-yl N-(3-methoxyphenyl)-N-methylcarbamate
CID 116655313
3-(3-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 22132899
(3R)-N-(3-methoxyphenyl)-N-methylpiperidine-3-carboxamide
CID 81140173
2-hydroxy-N-(3-methoxyphenyl)-N-methylacetamide
CID 70581132
4-[(3-methoxyphenyl)-methylcarbamoyl]benzoic acid
CID 62003468

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962351) is (1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1cccc(N(C)C(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1.
What is the InChIKey of (1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WXYWTEZWSYQZKB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17(11-6-5-7-12(10-11)21-2)15(18)13-8-3-4-9-14(13)16(19)20/h3-7,10,13-14H,8-9H2,1-2H3,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of (1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(3-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-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).