methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate

C12H16N2O6 — CID 82348833

IUPACmethyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
SMILESCOC(=O)CC(N)C(O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6/c1-19-10-4-3-7(5-9(10)14(17)18)12(16)8(13)6-11(15)20-2/h3-5,8,12,16H,6,13H2,1-2H3
InChIKeyRKYDTKYMTCBUKG-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.53
Rot. Bonds6

About methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate

methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate (PubChem CID 82348833) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
PubChem CID82348833
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Namemethyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
SMILESCOC(=O)CC(N)C(O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6/c1-19-10-4-3-7(5-9(10)14(17)18)12(16)8(13)6-11(15)20-2/h3-5,8,12,16H,6,13H2,1-2H3
InChIKeyRKYDTKYMTCBUKG-UHFFFAOYSA-N
XLogP0.53
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
CID 82348525
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid
CID 82348827
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
CID 82348360
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
methyl (3R)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240607
methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247321
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
CID 171267605
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate?
The IUPAC name of methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate (CID 82348833) is methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate.
What is the SMILES notation for methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate?
The canonical SMILES for methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate is COC(=O)CC(N)C(O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate?
The InChIKey is RKYDTKYMTCBUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-19-10-4-3-7(5-9(10)14(17)18)12(16)8(13)6-11(15)20-2/h3-5,8,12,16H,6,13H2,1-2H3.
What are the key properties of methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate?
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate has a molecular weight of 284.27 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate is sourced from PubChem (CID 82348833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).