methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate

C9H10N2O5 — CID 171199968

IUPACmethyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate
SMILESCOC(=O)[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O5/c1-16-9(13)8(10)5-2-3-7(12)6(4-5)11(14)15/h2-4,8,12H,10H2,1H3/t8-/m0/s1
InChIKeyKVCKBRJPXVKEPZ-QMMMGPOBSA-N
MW226.19 g/mol
LogP0.47
Rot. Bonds3

About methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate

methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate (PubChem CID 171199968) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate
PubChem CID171199968
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Namemethyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate
SMILESCOC(=O)[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O5/c1-16-9(13)8(10)5-2-3-7(12)6(4-5)11(14)15/h2-4,8,12H,10H2,1H3/t8-/m0/s1
InChIKeyKVCKBRJPXVKEPZ-QMMMGPOBSA-N
XLogP0.47
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
CID 66511298
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate
CID 68675542
4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
CID 171219495
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
CID 171199962
4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol
CID 171192076
4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride
CID 171219479
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171219491
4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171199963
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate?
The IUPAC name of methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate (CID 171199968) is methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate?
The canonical SMILES for methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate is COC(=O)[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate?
The InChIKey is KVCKBRJPXVKEPZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-16-9(13)8(10)5-2-3-7(12)6(4-5)11(14)15/h2-4,8,12H,10H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate?
methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate has a molecular weight of 226.19 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate is sourced from PubChem (CID 171199968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).