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

C16H17NO5 — CID 869307

IUPAC(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H17NO5/c1-22-16(21)10-6-8-11(9-7-10)17-14(18)12-4-2-3-5-13(12)15(19)20/h2-3,6-9,12-13H,4-5H2,1H3,(H,17,18)(H,19,20)/t12-,13+/m0/s1
InChIKeyGIYQEAMTVKFESX-QWHCGFSZSA-N
MW303.31 g/mol
LogP2.08
Rot. Bonds4

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

(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 869307) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID869307
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H17NO5/c1-22-16(21)10-6-8-11(9-7-10)17-14(18)12-4-2-3-5-13(12)15(19)20/h2-3,6-9,12-13H,4-5H2,1H3,(H,17,18)(H,19,20)/t12-,13+/m0/s1
InChIKeyGIYQEAMTVKFESX-QWHCGFSZSA-N
XLogP2.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873799
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
6-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6465538
methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873801
(1S,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802032
(1R,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802027
methyl 4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 7741315
methyl 4-[[6-[(3-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873798
(1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1294511
methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873802

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 869307) is (1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GIYQEAMTVKFESX-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H17NO5/c1-22-16(21)10-6-8-11(9-7-10)17-14(18)12-4-2-3-5-13(12)15(19)20/h2-3,6-9,12-13H,4-5H2,1H3,(H,17,18)(H,19,20)/t12-,13+/m0/s1.
What are the key properties of (1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 869307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).