[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate

C12H14N2O5 — CID 33355015

IUPAC[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
SMILESCNC(=O)[C@@H](C)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-7-5-4-6-9(14(17)18)10(7)12(16)19-8(2)11(15)13-3/h4-6,8H,1-3H3,(H,13,15)/t8-/m1/s1
InChIKeyPUEDZUJHRFHTNM-MRVPVSSYSA-N
MW266.25 g/mol
LogP1.19
Rot. Bonds4

About [(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate

[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate (PubChem CID 33355015) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is [(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
PubChem CID33355015
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
SMILESCNC(=O)[C@@H](C)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-7-5-4-6-9(14(17)18)10(7)12(16)19-8(2)11(15)13-3/h4-6,8H,1-3H3,(H,13,15)/t8-/m1/s1
InChIKeyPUEDZUJHRFHTNM-MRVPVSSYSA-N
XLogP1.19
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.19
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

(1-amino-1-oxopropan-2-yl) 2-methyl-6-nitrobenzoate
CID 42925765
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33350919
[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 97310488
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide
CID 99842764
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
CID 30091144
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 46660858
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
propyl 2-methyl-6-nitrobenzoate
CID 43416519
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 46789987
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 40938457

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate (CID 33355015) is [(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate is CNC(=O)[C@@H](C)OC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate?
The InChIKey is PUEDZUJHRFHTNM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7-5-4-6-9(14(17)18)10(7)12(16)19-8(2)11(15)13-3/h4-6,8H,1-3H3,(H,13,15)/t8-/m1/s1.
What are the key properties of [(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate?
[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate has a molecular weight of 266.25 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 33355015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).