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

C12H13NO6 — CID 6939227

IUPAC[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
SMILESCOC(=O)[C@@H](C)OC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO6/c1-7-4-5-9(6-10(7)13(16)17)12(15)19-8(2)11(14)18-3/h4-6,8H,1-3H3/t8-/m1/s1
InChIKeyPUXMLJHMTKIAQS-MRVPVSSYSA-N
MW267.24 g/mol
LogP1.62
Rot. Bonds4

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

[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate (PubChem CID 6939227) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
PubChem CID6939227
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
SMILESCOC(=O)[C@@H](C)OC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO6/c1-7-4-5-9(6-10(7)13(16)17)12(15)19-8(2)11(14)18-3/h4-6,8H,1-3H3/t8-/m1/s1
InChIKeyPUXMLJHMTKIAQS-MRVPVSSYSA-N
XLogP1.62
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.62
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'}

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46622969
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473790
[(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
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46794999
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887119
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887072
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2674348

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate (CID 6939227) is [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate is COC(=O)[C@@H](C)OC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The InChIKey is PUXMLJHMTKIAQS-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-7-4-5-9(6-10(7)13(16)17)12(15)19-8(2)11(14)18-3/h4-6,8H,1-3H3/t8-/m1/s1.
What are the key properties of [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate has a molecular weight of 267.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 6939227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).