ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate

C22H23FN2O4 — CID 108977427

IUPACethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2(C(=O)NCCc3ccccc3F)CC2)cc1
InChIInChI=1S/C22H23FN2O4/c1-2-29-19(26)16-7-9-17(10-8-16)25-21(28)22(12-13-22)20(27)24-14-11-15-5-3-4-6-18(15)23/h3-10H,2,11-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyCBULGEPRVGTEFC-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.08
Rot. Bonds8

About ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate

ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 108977427) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
PubChem CID108977427
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Nameethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2(C(=O)NCCc3ccccc3F)CC2)cc1
InChIInChI=1S/C22H23FN2O4/c1-2-29-19(26)16-7-9-17(10-8-16)25-21(28)22(12-13-22)20(27)24-14-11-15-5-3-4-6-18(15)23/h3-10H,2,11-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyCBULGEPRVGTEFC-UHFFFAOYSA-N
XLogP3.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N'-(4-chlorophenyl)-1-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977390
1-N'-(3-acetylphenyl)-1-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977413
ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108980918
ethyl 4-[[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108971338
1-N-[2-(2-fluorophenyl)ethyl]-1-N'-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108977400
1-N',1-N'-diethyl-1-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977349
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 9230111
ethyl 4-[[(2-fluorophenyl)methylcarbamoylamino]methyl]benzoate
CID 108897590
N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80591512
1-amino-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 65463974
1-amino-N-[2-(2-fluorophenyl)ethyl]cyclopentane-1-carboxamide
CID 60867022
ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108983739

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate (CID 108977427) is ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2(C(=O)NCCc3ccccc3F)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is CBULGEPRVGTEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-2-29-19(26)16-7-9-17(10-8-16)25-21(28)22(12-13-22)20(27)24-14-11-15-5-3-4-6-18(15)23/h3-10H,2,11-14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate?
ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 398.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108977427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).