[2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C21H21FN2O4 — CID 2096202

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)cc1
InChIInChI=1S/C21H21FN2O4/c22-16-5-3-4-15(12-16)21(10-1-2-11-21)20(27)28-13-18(25)24-17-8-6-14(7-9-17)19(23)26/h3-9,12H,1-2,10-11,13H2,(H2,23,26)(H,24,25)
InChIKeyWMZIHDBIESAQBV-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.92
Rot. Bonds6

About [2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2096202) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2096202
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)cc1
InChIInChI=1S/C21H21FN2O4/c22-16-5-3-4-15(12-16)21(10-1-2-11-21)20(27)28-13-18(25)24-17-8-6-14(7-9-17)19(23)26/h3-9,12H,1-2,10-11,13H2,(H2,23,26)(H,24,25)
InChIKeyWMZIHDBIESAQBV-UHFFFAOYSA-N
XLogP2.92
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 2096202) is [2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is NC(=O)c1ccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is WMZIHDBIESAQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c22-16-5-3-4-15(12-16)21(10-1-2-11-21)20(27)28-13-18(25)24-17-8-6-14(7-9-17)19(23)26/h3-9,12H,1-2,10-11,13H2,(H2,23,26)(H,24,25).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2096202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).