[2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

C21H22FNO3 — CID 2358348

IUPAC[2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2F)CCCC1)NCc1ccccc1
InChIInChI=1S/C21H22FNO3/c22-18-11-5-4-10-17(18)21(12-6-7-13-21)20(25)26-15-19(24)23-14-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2,(H,23,24)
InChIKeyURTHMJSKZWJSGG-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.50
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

[2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2358348) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2358348
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name[2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2F)CCCC1)NCc1ccccc1
InChIInChI=1S/C21H22FNO3/c22-18-11-5-4-10-17(18)21(12-6-7-13-21)20(25)26-15-19(24)23-14-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2,(H,23,24)
InChIKeyURTHMJSKZWJSGG-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 4395063
2-(Cyclohexylamino)-2-oxoethyl (4-fluorophenyl)acetate
CID 7759347
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(2-fluorophenyl)acetate
CID 8661334
2-(4-Fluorophenyl)-2-oxoethyl {[(benzoylamino)acetyl]amino}acetate
CID 1618550
[2-(Benzylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2365335
[2-(Cyclopropylamino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2371758
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2427732
[2-(2-fluorophenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2429922
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2488999
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,3-diphenylpropanoate
CID 3253072
[2-Oxo-2-(2-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 3612465
2-Oxo-2-((1-phenylethyl)amino)ethyl 2-([1,1'-biphenyl]-4-yl)acetate
CID 4567678

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 2358348) is [2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2ccccc2F)CCCC1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is URTHMJSKZWJSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c22-18-11-5-4-10-17(18)21(12-6-7-13-21)20(25)26-15-19(24)23-14-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2,(H,23,24).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
[2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2358348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).