(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate

C14H13FN2O3 — CID 7932944

IUPAC(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H13FN2O3/c1-9(17)12(7-16)13(18)8-20-14(19)6-10-2-4-11(15)5-3-10/h2-5,12,17H,6,8H2,1H3/b17-9+
InChIKeyAIVSSVWMELMNAX-RQZCQDPDSA-N
MW276.27 g/mol
LogP1.66
Rot. Bonds6

About (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate

(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate (PubChem CID 7932944) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
PubChem CID7932944
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H13FN2O3/c1-9(17)12(7-16)13(18)8-20-14(19)6-10-2-4-11(15)5-3-10/h2-5,12,17H,6,8H2,1H3/b17-9+
InChIKeyAIVSSVWMELMNAX-RQZCQDPDSA-N
XLogP1.66
TPSA91.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7648113
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9363417
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate
CID 7988052
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate
CID 7855040
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7761509
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133261
(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
CID 7648355
(3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827117
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate (CID 7932944) is (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)Cc1ccc(F)cc1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate?
The InChIKey is AIVSSVWMELMNAX-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-9(17)12(7-16)13(18)8-20-14(19)6-10-2-4-11(15)5-3-10/h2-5,12,17H,6,8H2,1H3/b17-9+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate?
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate has a molecular weight of 276.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 7932944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).