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

C17H19NO5 — CID 40537606

IUPAC(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H19NO5/c1-2-23-17(22)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)16(20)21/h3-4,7-10,13-14H,2,5-6H2,1H3,(H,18,19)(H,20,21)/t13-,14+/m0/s1
InChIKeyXQCAPQCPJODDFO-UONOGXRCSA-N
MW317.34 g/mol
LogP2.47
Rot. Bonds5

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

(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 40537606) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID40537606
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H19NO5/c1-2-23-17(22)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)16(20)21/h3-4,7-10,13-14H,2,5-6H2,1H3,(H,18,19)(H,20,21)/t13-,14+/m0/s1
InChIKeyXQCAPQCPJODDFO-UONOGXRCSA-N
XLogP2.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.47
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

(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
6-[[4-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785642
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
(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
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
6-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56816645
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7371135
6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6465288
(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 7111802
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
CID 2196779

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 40537606) is (1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XQCAPQCPJODDFO-UONOGXRCSA-N. The full InChI is InChI=1S/C17H19NO5/c1-2-23-17(22)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)16(20)21/h3-4,7-10,13-14H,2,5-6H2,1H3,(H,18,19)(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 40537606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).