ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate

C21H19NO4 — CID 45113324

IUPACethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H19NO4/c1-3-26-20(24)21(13-22)17(14-9-11-16(25-2)12-10-14)18(21)19(23)15-7-5-4-6-8-15/h4-12,17-18H,3H2,1-2H3/t17-,18+,21+/m1/s1
InChIKeyJENBIVJQLSDMOA-LQWHRVPQSA-N
MW349.39 g/mol
LogP3.36
Rot. Bonds6

About ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate

ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate (PubChem CID 45113324) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
PubChem CID45113324
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nameethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H19NO4/c1-3-26-20(24)21(13-22)17(14-9-11-16(25-2)12-10-14)18(21)19(23)15-7-5-4-6-8-15/h4-12,17-18H,3H2,1-2H3/t17-,18+,21+/m1/s1
InChIKeyJENBIVJQLSDMOA-LQWHRVPQSA-N
XLogP3.36
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate 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

ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate
CID 45113585
ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate
CID 124764680
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate
CID 124723949
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
ethyl (1R,2S,3R,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-diphenylcyclohexane-1-carboxylate
CID 124764612
ethyl (1R,2R,3R)-2-(benzenesulfonyl)-1-cyano-3-(4-methylphenyl)cyclopropane-1-carboxylate
CID 124745387
ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate
CID 7271922
diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate
CID 50942472
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961
4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide
CID 21142478
(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide
CID 15339395

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate (CID 45113324) is ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate is CCOC(=O)[C@]1(C#N)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate?
The InChIKey is JENBIVJQLSDMOA-LQWHRVPQSA-N. The full InChI is InChI=1S/C21H19NO4/c1-3-26-20(24)21(13-22)17(14-9-11-16(25-2)12-10-14)18(21)19(23)15-7-5-4-6-8-15/h4-12,17-18H,3H2,1-2H3/t17-,18+,21+/m1/s1.
What are the key properties of ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate?
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 45113324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).