[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C17H19ClN2O3 — CID 7133261

IUPAC[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)[C@H](c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C17H19ClN2O3/c1-10(2)16(12-4-6-13(18)7-5-12)17(22)23-9-15(21)14(8-19)11(3)20/h4-7,10,14,16,20H,9H2,1-3H3/b20-11+/t14-,16-/m0/s1
InChIKeyHGRNQVGWDWNWNI-KWFIRXJUSA-N
MW334.80 g/mol
LogP3.37
Rot. Bonds7

About [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7133261) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7133261
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)[C@H](c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C17H19ClN2O3/c1-10(2)16(12-4-6-13(18)7-5-12)17(22)23-9-15(21)14(8-19)11(3)20/h4-7,10,14,16,20H,9H2,1-3H3/b20-11+/t14-,16-/m0/s1
InChIKeyHGRNQVGWDWNWNI-KWFIRXJUSA-N
XLogP3.37
TPSA91.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.37
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) 3,5-dichlorobenzoate
CID 7648226
(3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827117
4-(2,4-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile
CID 7374645
4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile
CID 7481444
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9363417
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 8945656
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133203
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133431
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
[(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 7882569

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7133261) is [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is [H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)[C@H](c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is HGRNQVGWDWNWNI-KWFIRXJUSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-10(2)16(12-4-6-13(18)7-5-12)17(22)23-9-15(21)14(8-19)11(3)20/h4-7,10,14,16,20H,9H2,1-3H3/b20-11+/t14-,16-/m0/s1.
What are the key properties of [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 334.80 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7133261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).