[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate

C19H20N2O5 — CID 7257290

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O5/c1-12-5-7-14(8-6-12)18(22)13(2)26-19(23)15-9-10-16(20(3)4)17(11-15)21(24)25/h5-11,13H,1-4H3/t13-/m0/s1
InChIKeyQSANODNVVGGNQH-ZDUSSCGKSA-N
MW356.38 g/mol
LogP3.40
Rot. Bonds6

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7257290) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7257290
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O5/c1-12-5-7-14(8-6-12)18(22)13(2)26-19(23)15-9-10-16(20(3)4)17(11-15)21(24)25/h5-11,13H,1-4H3/t13-/m0/s1
InChIKeyQSANODNVVGGNQH-ZDUSSCGKSA-N
XLogP3.40
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257267
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620337
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261886
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 46623282
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 46623284
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257307
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678500
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7638365
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262253
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650438

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (CID 7257290) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is QSANODNVVGGNQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12-5-7-14(8-6-12)18(22)13(2)26-19(23)15-9-10-16(20(3)4)17(11-15)21(24)25/h5-11,13H,1-4H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 356.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7257290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).