[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate

C16H18N2O4 — CID 7988052

IUPAC[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C16H18N2O4/c1-10-4-5-13(6-11(10)2)21-9-16(20)22-8-15(19)14(7-17)12(3)18/h4-6,14,18H,8-9H2,1-3H3/b18-12+/t14-/m0/s1
InChIKeyZQNWTBSURZJSJH-QCUKBLKESA-N
MW302.33 g/mol
LogP1.97
Rot. Bonds7

About [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate

[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 7988052) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID7988052
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C16H18N2O4/c1-10-4-5-13(6-11(10)2)21-9-16(20)22-8-15(19)14(7-17)12(3)18/h4-6,14,18H,8-9H2,1-3H3/b18-12+/t14-/m0/s1
InChIKeyZQNWTBSURZJSJH-QCUKBLKESA-N
XLogP1.97
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate
CID 7855040
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052
[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate
CID 7840205
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
CID 7932944
(3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7648113
(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate
CID 7839230
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923798
(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133261
2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile
CID 7983389

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate (CID 7988052) is [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate is [H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)COc1ccc(C)c(C)c1.
What is the InChIKey of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is ZQNWTBSURZJSJH-QCUKBLKESA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-4-5-13(6-11(10)2)21-9-16(20)22-8-15(19)14(7-17)12(3)18/h4-6,14,18H,8-9H2,1-3H3/b18-12+/t14-/m0/s1.
What are the key properties of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate?
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 302.33 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 7988052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).