methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate

C11H14N2O4 — CID 134856926

IUPACmethyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
SMILESCN[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C11H14N2O4/c1-12-10(11(14)17-2)7-8-3-5-9(6-4-8)13(15)16/h3-6,10,12H,7H2,1-2H3/t10-/m1/s1
InChIKeyHZOBYDCBHSDBKW-SNVBAGLBSA-N
MW238.24 g/mol
LogP0.90
Rot. Bonds5

About methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate

methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate (PubChem CID 134856926) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
PubChem CID134856926
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
SMILESCN[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C11H14N2O4/c1-12-10(11(14)17-2)7-8-3-5-9(6-4-8)13(15)16/h3-6,10,12H,7H2,1-2H3/t10-/m1/s1
InChIKeyHZOBYDCBHSDBKW-SNVBAGLBSA-N
XLogP0.90
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.90
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

methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate
CID 91011363
methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate
CID 159022172
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate (CID 134856926) is methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate is CN[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate?
The InChIKey is HZOBYDCBHSDBKW-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-12-10(11(14)17-2)7-8-3-5-9(6-4-8)13(15)16/h3-6,10,12H,7H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate?
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate has a molecular weight of 238.24 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 134856926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).