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

C24H28FNO6 — CID 71562289

IUPACcis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C(=O)NCCc2ccccc2F)C[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H28FNO6/c1-5-32-23(28)24(22(27)26-11-10-15-8-6-7-9-18(15)25)14-17(24)16-12-19(29-2)21(31-4)20(13-16)30-3/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,26,27)/t17-,24-/m0/s1
InChIKeyRGEJLLUAOKLHFK-XDHUDOTRSA-N
MW445.49 g/mol
LogP3.25
Rot. Bonds10

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

cis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate (PubChem CID 71562289) has the molecular formula C24H28FNO6 and a molecular weight of 445.49 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
PubChem CID71562289
Molecular FormulaC24H28FNO6
Molecular Weight445.49 g/mol
Exact Mass445.19
IUPAC Namecis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C(=O)NCCc2ccccc2F)C[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H28FNO6/c1-5-32-23(28)24(22(27)26-11-10-15-8-6-7-9-18(15)25)14-17(24)16-12-19(29-2)21(31-4)20(13-16)30-3/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,26,27)/t17-,24-/m0/s1
InChIKeyRGEJLLUAOKLHFK-XDHUDOTRSA-N
XLogP3.25
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.25
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-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 86302942
ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 71720434
1-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea
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1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 38383800
N'-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]oxamide
CID 108985181
1-amino-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 65463974
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111361676
1-amino-N-[2-(2-fluorophenyl)ethyl]cyclopentane-1-carboxamide
CID 60867022
5-amino-N-[2-(2-fluorophenyl)ethyl]-2-methoxybenzamide
CID 61092730
1-amino-N-[2-(2-methoxyphenyl)ethyl]-3-methylcyclohexane-1-carboxamide
CID 103808128
1-(4-chloro-2-methoxy-5-methylphenyl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900136

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate (CID 71562289) is cis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(C(=O)NCCc2ccccc2F)C[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of cis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
The InChIKey is RGEJLLUAOKLHFK-XDHUDOTRSA-N. The full InChI is InChI=1S/C24H28FNO6/c1-5-32-23(28)24(22(27)26-11-10-15-8-6-7-9-18(15)25)14-17(24)16-12-19(29-2)21(31-4)20(13-16)30-3/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,26,27)/t17-,24-/m0/s1.
What are the key properties of cis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
cis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate has a molecular weight of 445.49 g/mol, XLogP of 3.25, 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-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 71562289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).