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

C19H21N3O5 — CID 7257267

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O5/c1-12-5-8-15(9-6-12)20-18(23)13(2)27-19(24)14-7-10-16(21(3)4)17(11-14)22(25)26/h5-11,13H,1-4H3,(H,20,23)/t13-/m0/s1
InChIKeyUVEXCKRJAPOTRD-ZDUSSCGKSA-N
MW371.39 g/mol
LogP3.15
Rot. Bonds6

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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7257267) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7257267
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O5/c1-12-5-8-15(9-6-12)20-18(23)13(2)27-19(24)14-7-10-16(21(3)4)17(11-14)22(25)26/h5-11,13H,1-4H3,(H,20,23)/t13-/m0/s1
InChIKeyUVEXCKRJAPOTRD-ZDUSSCGKSA-N
XLogP3.15
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
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'}

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261886
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257290
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7725908
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 46623284
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 46623282
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780805
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361859
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (CID 7257267) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is UVEXCKRJAPOTRD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-12-5-8-15(9-6-12)20-18(23)13(2)27-19(24)14-7-10-16(21(3)4)17(11-14)22(25)26/h5-11,13H,1-4H3,(H,20,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 371.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7257267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).