[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate

C15H16N2O3 — CID 7247440

IUPAC[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H16N2O3/c1-9-4-5-10(2)12(6-9)15(19)20-8-14(18)13(7-16)11(3)17/h4-6,13,17H,8H2,1-3H3/b17-11+/t13-/m0/s1
InChIKeyHTEWQXPBUTWTRB-HNEYUBDGSA-N
MW272.30 g/mol
LogP2.21
Rot. Bonds5

About [(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate

[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate (PubChem CID 7247440) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
PubChem CID7247440
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H16N2O3/c1-9-4-5-10(2)12(6-9)15(19)20-8-14(18)13(7-16)11(3)17/h4-6,13,17H,8H2,1-3H3/b17-11+/t13-/m0/s1
InChIKeyHTEWQXPBUTWTRB-HNEYUBDGSA-N
XLogP2.21
TPSA91.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.21
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

[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate
CID 7839230
(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
CID 7648355
(3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate
CID 7826639
[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 17422299
(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate
CID 8000893
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate
CID 7247404
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7761509
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate?
The IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate (CID 7247440) is [(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate?
The canonical SMILES for [(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate is [H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1cc(C)ccc1C.
What is the InChIKey of [(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate?
The InChIKey is HTEWQXPBUTWTRB-HNEYUBDGSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9-4-5-10(2)12(6-9)15(19)20-8-14(18)13(7-16)11(3)17/h4-6,13,17H,8H2,1-3H3/b17-11+/t13-/m0/s1.
What are the key properties of [(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate?
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate has a molecular weight of 272.30 g/mol, XLogP of 2.21, 5 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] 2,5-dimethylbenzoate is sourced from PubChem (CID 7247440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).