ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride

C11H14BrClN2O5 — CID 171234427

IUPACethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(Br)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C11H13BrN2O5.ClH/c1-2-19-10(15)5-8(13)7-3-6(12)4-9(11(7)16)14(17)18;/h3-4,8,16H,2,5,13H2,1H3;1H/t8-;/m0./s1
InChIKeyXEGKGLHDXNQSNG-QRPNPIFTSA-N
MW369.60 g/mol
LogP2.44
Rot. Bonds5

About ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride (PubChem CID 171234427) has the molecular formula C11H14BrClN2O5 and a molecular weight of 369.60 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
PubChem CID171234427
Molecular FormulaC11H14BrClN2O5
Molecular Weight369.60 g/mol
Exact Mass367.98
IUPAC Nameethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(Br)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C11H13BrN2O5.ClH/c1-2-19-10(15)5-8(13)7-3-6(12)4-9(11(7)16)14(17)18;/h3-4,8,16H,2,5,13H2,1H3;1H/t8-;/m0./s1
InChIKeyXEGKGLHDXNQSNG-QRPNPIFTSA-N
XLogP2.44
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate
CID 171244531
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
CID 171234390
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171255458
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 18518152
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
CID 171214756
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol
CID 171214764
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride (CID 171234427) is ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1cc(Br)cc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride?
The InChIKey is XEGKGLHDXNQSNG-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H13BrN2O5.ClH/c1-2-19-10(15)5-8(13)7-3-6(12)4-9(11(7)16)14(17)18;/h3-4,8,16H,2,5,13H2,1H3;1H/t8-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride has a molecular weight of 369.60 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171234427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).