[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate

C12H12N2O4 — CID 7530696

IUPAC[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1ccoc1C
InChIInChI=1S/C12H12N2O4/c1-7(14)10(5-13)11(15)6-18-12(16)9-3-4-17-8(9)2/h3-4,10,14H,6H2,1-2H3/b14-7+/t10-/m1/s1
InChIKeyBPGAULUORRQMSJ-FBWGLTFQSA-N
MW248.24 g/mol
LogP1.49
Rot. Bonds5

About [(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate

[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate (PubChem CID 7530696) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is [(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
PubChem CID7530696
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1ccoc1C
InChIInChI=1S/C12H12N2O4/c1-7(14)10(5-13)11(15)6-18-12(16)9-3-4-17-8(9)2/h3-4,10,14H,6H2,1-2H3/b14-7+/t10-/m1/s1
InChIKeyBPGAULUORRQMSJ-FBWGLTFQSA-N
XLogP1.49
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate with MolForge

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Related Compounds

[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
CID 7648355
(3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate
CID 7149862
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate
CID 7839230
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
(3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate
CID 7826639
(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate
CID 8000893
(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate
CID 7247404
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate?
The IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate (CID 7530696) is [(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate is [H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1ccoc1C.
What is the InChIKey of [(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate?
The InChIKey is BPGAULUORRQMSJ-FBWGLTFQSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7(14)10(5-13)11(15)6-18-12(16)9-3-4-17-8(9)2/h3-4,10,14H,6H2,1-2H3/b14-7+/t10-/m1/s1.
What are the key properties of [(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate?
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate has a molecular weight of 248.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 7530696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).