[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate

C19H20N2O5 — CID 2674348

IUPAC[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H20N2O5/c1-4-20(16-8-6-5-7-9-16)18(22)14(3)26-19(23)15-11-10-13(2)17(12-15)21(24)25/h5-12,14H,4H2,1-3H3/t14-/m1/s1
InChIKeyROYGWYJLVWHSAQ-CQSZACIVSA-N
MW356.38 g/mol
LogP3.50
Rot. Bonds6

About [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate

[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate (PubChem CID 2674348) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
PubChem CID2674348
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H20N2O5/c1-4-20(16-8-6-5-7-9-16)18(22)14(3)26-19(23)15-11-10-13(2)17(12-15)21(24)25/h5-12,14H,4H2,1-3H3/t14-/m1/s1
InChIKeyROYGWYJLVWHSAQ-CQSZACIVSA-N
XLogP3.50
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 6939227
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 2674350
ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate
CID 68510122
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958597
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 6915166
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673801
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673800
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887168
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630134
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269603

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate (CID 2674348) is [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate is CCN(C(=O)[C@@H](C)OC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The InChIKey is ROYGWYJLVWHSAQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-4-20(16-8-6-5-7-9-16)18(22)14(3)26-19(23)15-11-10-13(2)17(12-15)21(24)25/h5-12,14H,4H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate has a molecular weight of 356.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 2674348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).