cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate

C24H29NO6 — CID 86302942

IUPACcis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C(=O)NCCc2ccccc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H29NO6/c1-5-31-23(27)24(22(26)25-12-11-16-9-7-6-8-10-16)15-18(24)17-13-19(28-2)21(30-4)20(14-17)29-3/h6-10,13-14,18H,5,11-12,15H2,1-4H3,(H,25,26)/t18-,24-/m0/s1
InChIKeyHJVNXOOCLVXECH-UUOWRZLLSA-N
MW427.50 g/mol
LogP3.11
Rot. Bonds10

About cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate

cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate (PubChem CID 86302942) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
PubChem CID86302942
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Namecis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C(=O)NCCc2ccccc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H29NO6/c1-5-31-23(27)24(22(26)25-12-11-16-9-7-6-8-10-16)15-18(24)17-13-19(28-2)21(30-4)20(14-17)29-3/h6-10,13-14,18H,5,11-12,15H2,1-4H3,(H,25,26)/t18-,24-/m0/s1
InChIKeyHJVNXOOCLVXECH-UUOWRZLLSA-N
XLogP3.11
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-ethenyl-N-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-3-carboxamide
CID 71504926
N-(2-phenylethyl)-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108985137
1-(3-phenylpropyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217114
ethyl N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamate
CID 113095674
2-N-(2-phenylethyl)-1-N-(3,4,5-trimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109137440
trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate
CID 132571858
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
2-(2,4-dimethoxy-3-methylphenyl)-N-(2-phenylethyl)acetamide
CID 110769821
1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 86302896

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate (CID 86302942) is cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(C(=O)NCCc2ccccc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
The InChIKey is HJVNXOOCLVXECH-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H29NO6/c1-5-31-23(27)24(22(26)25-12-11-16-9-7-6-8-10-16)15-18(24)17-13-19(28-2)21(30-4)20(14-17)29-3/h6-10,13-14,18H,5,11-12,15H2,1-4H3,(H,25,26)/t18-,24-/m0/s1.
What are the key properties of cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 3.11, 10 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-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 86302942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).