[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

C22H21FN2O3 — CID 8661354

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESN#CCN(C(=O)COC(=O)C1(c2ccccc2F)CCCC1)c1ccccc1
InChIInChI=1S/C22H21FN2O3/c23-19-11-5-4-10-18(19)22(12-6-7-13-22)21(27)28-16-20(26)25(15-14-24)17-8-2-1-3-9-17/h1-5,8-11H,6-7,12-13,15-16H2
InChIKeyWKEJYLGQTPHXDY-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.74
Rot. Bonds6

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 8661354) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID8661354
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESN#CCN(C(=O)COC(=O)C1(c2ccccc2F)CCCC1)c1ccccc1
InChIInChI=1S/C22H21FN2O3/c23-19-11-5-4-10-18(19)22(12-6-7-13-22)21(27)28-16-20(26)25(15-14-24)17-8-2-1-3-9-17/h1-5,8-11H,6-7,12-13,15-16H2
InChIKeyWKEJYLGQTPHXDY-UHFFFAOYSA-N
XLogP3.74
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 7958845
(2-anilino-2-oxoethyl) 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2352376
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509401
[2-(2-bromophenyl)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 23853345
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-(cyclopentylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661548
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 7775974
N-(cyanomethyl)-2-fluoro-N-phenylbenzamide
CID 82131953
[2-(cycloheptylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 23932612
[2-(4-methoxyphenyl)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661519
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 8661354) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is N#CCN(C(=O)COC(=O)C1(c2ccccc2F)CCCC1)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is WKEJYLGQTPHXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c23-19-11-5-4-10-18(19)22(12-6-7-13-22)21(27)28-16-20(26)25(15-14-24)17-8-2-1-3-9-17/h1-5,8-11H,6-7,12-13,15-16H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 8661354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).