[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate

C18H18N2O5 — CID 8765758

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5/c1-12-7-9-15(10-8-12)19-18(22)13(2)25-17(21)11-14-5-3-4-6-16(14)20(23)24/h3-10,13H,11H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyGVRRIQPBJVIGAJ-ZDUSSCGKSA-N
MW342.35 g/mol
LogP3.02
Rot. Bonds6

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate (PubChem CID 8765758) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
PubChem CID8765758
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5/c1-12-7-9-15(10-8-12)19-18(22)13(2)25-17(21)11-14-5-3-4-6-16(14)20(23)24/h3-10,13H,11H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyGVRRIQPBJVIGAJ-ZDUSSCGKSA-N
XLogP3.02
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765865
(2R)-N-(4-methylphenyl)-2-(2-nitrophenoxy)propanamide
CID 7503574
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992311
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788780
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788772
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767113
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate
CID 55525564
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946053
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840639
methyl 2-(2-nitrophenyl)acetate
CID 520464
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527103
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7725908

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate (CID 8765758) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate is Cc1ccc(NC(=O)[C@H](C)OC(=O)Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate?
The InChIKey is GVRRIQPBJVIGAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12-7-9-15(10-8-12)19-18(22)13(2)25-17(21)11-14-5-3-4-6-16(14)20(23)24/h3-10,13H,11H2,1-2H3,(H,19,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate has a molecular weight of 342.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 8765758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).