(1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H19NO5 — CID 776387

IUPAC(1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(OC)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H19NO5/c1-21-10-7-8-14(22-2)13(9-10)17-15(18)11-5-3-4-6-12(11)16(19)20/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyOMMCLSTYKQPZHQ-NWDGAFQWSA-N
MW305.33 g/mol
LogP2.31
Rot. Bonds5

About (1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 776387) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID776387
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(OC)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H19NO5/c1-21-10-7-8-14(22-2)13(9-10)17-15(18)11-5-3-4-6-12(11)16(19)20/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyOMMCLSTYKQPZHQ-NWDGAFQWSA-N
XLogP2.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 776387) is (1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1ccc(OC)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1.
What is the InChIKey of (1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OMMCLSTYKQPZHQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-10-7-8-14(22-2)13(9-10)17-15(18)11-5-3-4-6-12(11)16(19)20/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1.
What are the key properties of (1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(2,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 776387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).