[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate

C17H17N3O5 — CID 7781535

IUPAC[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O5/c1-10-4-3-5-13(8-10)19-16(21)11(2)25-17(22)12-6-7-14(18)15(9-12)20(23)24/h3-9,11H,18H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyZGRVQELHBAMDJP-LLVKDONJSA-N
MW343.34 g/mol
LogP2.67
Rot. Bonds5

About [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate (PubChem CID 7781535) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
PubChem CID7781535
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O5/c1-10-4-3-5-13(8-10)19-16(21)11(2)25-17(22)12-6-7-14(18)15(9-12)20(23)24/h3-9,11H,18H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyZGRVQELHBAMDJP-LLVKDONJSA-N
XLogP2.67
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-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

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7891032
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate
CID 7781697
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809257
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389044
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7725908
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787381
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 7709474
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate (CID 7781535) is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate is Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
The InChIKey is ZGRVQELHBAMDJP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-10-4-3-5-13(8-10)19-16(21)11(2)25-17(22)12-6-7-14(18)15(9-12)20(23)24/h3-9,11H,18H2,1-2H3,(H,19,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate has a molecular weight of 343.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7781535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).