(1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C16H18NO5- — CID 6986777

IUPAC(1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCOc1cc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc(OC)c1
InChIInChI=1S/C16H19NO5/c1-21-11-7-10(8-12(9-11)22-2)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-4,7-9,13-14H,5-6H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-,14-/m1/s1
InChIKeyGGARAUDIGSZPSJ-ZIAGYGMSSA-M
MW304.32 g/mol
LogP0.97
Rot. Bonds5

About (1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6986777) has the molecular formula C16H18NO5- and a molecular weight of 304.32 g/mol. Its IUPAC name is (1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6986777
Molecular FormulaC16H18NO5-
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name(1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCOc1cc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc(OC)c1
InChIInChI=1S/C16H19NO5/c1-21-11-7-10(8-12(9-11)22-2)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-4,7-9,13-14H,5-6H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-,14-/m1/s1
InChIKeyGGARAUDIGSZPSJ-ZIAGYGMSSA-M
XLogP0.97
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-[(3-hydroxy-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 8893564
(1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7298117
2-[(3,5-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270376
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127036
(1R,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127034
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
6-[(5-chloro-2-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744696
N-(3,5-dimethoxyphenyl)cyclobutanecarboxamide
CID 7772829
N-(3,5-dimethoxyphenyl)cyclopentanecarboxamide
CID 4812784
6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4744744

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6986777) is (1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is COc1cc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc(OC)c1.
What is the InChIKey of (1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is GGARAUDIGSZPSJ-ZIAGYGMSSA-M. The full InChI is InChI=1S/C16H19NO5/c1-21-11-7-10(8-12(9-11)22-2)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-4,7-9,13-14H,5-6H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-,14-/m1/s1.
What are the key properties of (1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6986777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).