methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate

C12H14N2O6 — CID 88762421

IUPACmethyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(Cc1ccc(O)c([N+](=O)[O-])c1)NC=O
InChIInChI=1S/C12H14N2O6/c1-12(13-7-15,11(17)20-2)6-8-3-4-10(16)9(5-8)14(18)19/h3-5,7,16H,6H2,1-2H3,(H,13,15)/t12-/m1/s1
InChIKeyBNNPGTWNGPFQNC-GFCCVEGCSA-N
MW282.25 g/mol
LogP0.52
Rot. Bonds6

About methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate

methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate (PubChem CID 88762421) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate
PubChem CID88762421
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namemethyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(Cc1ccc(O)c([N+](=O)[O-])c1)NC=O
InChIInChI=1S/C12H14N2O6/c1-12(13-7-15,11(17)20-2)6-8-3-4-10(16)9(5-8)14(18)19/h3-5,7,16H,6H2,1-2H3,(H,13,15)/t12-/m1/s1
InChIKeyBNNPGTWNGPFQNC-GFCCVEGCSA-N
XLogP0.52
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
4-(2-methyliminoethyl)-2-nitrophenol
CID 142095401
2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol
CID 142924077
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899599
2-nitro-4-octadecylphenol
CID 19847264
6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate
CID 129195249
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol
CID 68917842
(4-hydroxy-3-nitrophenyl)methanesulfinate
CID 54515347
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 69143732
methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate
CID 90826464

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate?
The IUPAC name of methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate (CID 88762421) is methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate?
The canonical SMILES for methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate is COC(=O)[C@@](C)(Cc1ccc(O)c([N+](=O)[O-])c1)NC=O.
What is the InChIKey of methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate?
The InChIKey is BNNPGTWNGPFQNC-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-12(13-7-15,11(17)20-2)6-8-3-4-10(16)9(5-8)14(18)19/h3-5,7,16H,6H2,1-2H3,(H,13,15)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate?
methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate has a molecular weight of 282.25 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate is sourced from PubChem (CID 88762421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).