methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate

C12H14N2O6 — CID 121000620

IUPACmethyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)[C@](C)(NC(=O)c1cccc([N+](=O)[O-])c1)OC
InChIInChI=1S/C12H14N2O6/c1-12(20-3,11(16)19-2)13-10(15)8-5-4-6-9(7-8)14(17)18/h4-7H,1-3H3,(H,13,15)/t12-/m1/s1
InChIKeyNMQRGLIMGFGYTR-GFCCVEGCSA-N
MW282.25 g/mol
LogP0.86
Rot. Bonds5

About methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate

methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 121000620) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate
PubChem CID121000620
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namemethyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)[C@](C)(NC(=O)c1cccc([N+](=O)[O-])c1)OC
InChIInChI=1S/C12H14N2O6/c1-12(20-3,11(16)19-2)13-10(15)8-5-4-6-9(7-8)14(17)18/h4-7H,1-3H3,(H,13,15)/t12-/m1/s1
InChIKeyNMQRGLIMGFGYTR-GFCCVEGCSA-N
XLogP0.86
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid
CID 65261361
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
ethane;methyl 3-nitrobenzoate
CID 166455377
N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3108515
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199
N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 28639375
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
1,3-dinitrobenzene;methyl benzoate
CID 174443884

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate (CID 121000620) is methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate is COC(=O)[C@](C)(NC(=O)c1cccc([N+](=O)[O-])c1)OC.
What is the InChIKey of methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is NMQRGLIMGFGYTR-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-12(20-3,11(16)19-2)13-10(15)8-5-4-6-9(7-8)14(17)18/h4-7H,1-3H3,(H,13,15)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate?
methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 282.25 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 121000620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).