cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate

C24H29NO6 — CID 71562176

IUPACcis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C(=O)NCc2ccc(C)cc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H29NO6/c1-6-31-23(27)24(22(26)25-14-16-9-7-15(2)8-10-16)13-18(24)17-11-19(28-3)21(30-5)20(12-17)29-4/h7-12,18H,6,13-14H2,1-5H3,(H,25,26)/t18-,24-/m0/s1
InChIKeyRTVPASBYBBBJDN-UUOWRZLLSA-N
MW427.50 g/mol
LogP3.37
Rot. Bonds9

About cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate

cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate (PubChem CID 71562176) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
PubChem CID71562176
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Namecis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C(=O)NCc2ccc(C)cc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H29NO6/c1-6-31-23(27)24(22(26)25-14-16-9-7-15(2)8-10-16)13-18(24)17-11-19(28-3)21(30-5)20(12-17)29-4/h7-12,18H,6,13-14H2,1-5H3,(H,25,26)/t18-,24-/m0/s1
InChIKeyRTVPASBYBBBJDN-UUOWRZLLSA-N
XLogP3.37
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)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

cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 86302942
cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
CID 71562997
trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
CID 71562999
cis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 71562289
ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 71720434
3-(4-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 16574584
2-amino-3,4,5-trimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 110181256
3-bromo-4-ethoxy-5-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916758
4-methyl-4-N-[(4-methylphenyl)methyl]-1-N-(3,4,5-trimethoxyphenyl)piperidine-1,4-dicarboxamide
CID 53070862
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
3-bromo-5-ethoxy-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916792

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate (CID 71562176) is cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(C(=O)NCc2ccc(C)cc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
The InChIKey is RTVPASBYBBBJDN-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H29NO6/c1-6-31-23(27)24(22(26)25-14-16-9-7-15(2)8-10-16)13-18(24)17-11-19(28-3)21(30-5)20(12-17)29-4/h7-12,18H,6,13-14H2,1-5H3,(H,25,26)/t18-,24-/m0/s1.
What are the key properties of cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 71562176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).