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

C18H21NO5 — CID 2196779

IUPAC(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@]2(C)C(=O)O)cc1
InChIInChI=1S/C18H21NO5/c1-3-24-16(21)12-7-9-13(10-8-12)19-15(20)14-6-4-5-11-18(14,2)17(22)23/h4-5,7-10,14H,3,6,11H2,1-2H3,(H,19,20)(H,22,23)/t14-,18+/m1/s1
InChIKeyYSTQJXKMAZCUPQ-KDOFPFPSSA-N
MW331.37 g/mol
LogP2.86
Rot. Bonds5

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

(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2196779) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID2196779
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@]2(C)C(=O)O)cc1
InChIInChI=1S/C18H21NO5/c1-3-24-16(21)12-7-9-13(10-8-12)19-15(20)14-6-4-5-11-18(14,2)17(22)23/h4-5,7-10,14H,3,6,11H2,1-2H3,(H,19,20)(H,22,23)/t14-,18+/m1/s1
InChIKeyYSTQJXKMAZCUPQ-KDOFPFPSSA-N
XLogP2.86
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7371135
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
ethyl (4R)-4-[(4-ethoxycarbonylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7447036
ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate
CID 4826489
6-[[4-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785642
cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6939063
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135675055
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 2196779) is (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid is CCOC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@]2(C)C(=O)O)cc1.
What is the InChIKey of (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is YSTQJXKMAZCUPQ-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-24-16(21)12-7-9-13(10-8-12)19-15(20)14-6-4-5-11-18(14,2)17(22)23/h4-5,7-10,14H,3,6,11H2,1-2H3,(H,19,20)(H,22,23)/t14-,18+/m1/s1.
What are the key properties of (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2196779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).