(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride

C10H15ClN2O3 — CID 71519985

IUPAC(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)[C@H](O)C[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3.ClH/c11-9(10(13)7-12(14)15)6-8-4-2-1-3-5-8;/h1-5,9-10,13H,6-7,11H2;1H/t9-,10+;/m0./s1
InChIKeyLXFSVGAJSDTYBF-BAUSSPIASA-N
MW246.69 g/mol
LogP0.62
Rot. Bonds5

About (2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride

(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride (PubChem CID 71519985) has the molecular formula C10H15ClN2O3 and a molecular weight of 246.69 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride
PubChem CID71519985
Molecular FormulaC10H15ClN2O3
Molecular Weight246.69 g/mol
Exact Mass246.08
IUPAC Name(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)[C@H](O)C[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3.ClH/c11-9(10(13)7-12(14)15)6-8-4-2-1-3-5-8;/h1-5,9-10,13H,6-7,11H2;1H/t9-,10+;/m0./s1
InChIKeyLXFSVGAJSDTYBF-BAUSSPIASA-N
XLogP0.62
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
CID 18417543
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
(2R,3R)-3-amino-1-chloro-4-phenylbutan-2-ol
CID 89399982
2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione
CID 11493836
3-benzyl-1-nitrononan-2-ol
CID 141435156
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260882
tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418
(2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol
CID 11964376
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride?
The IUPAC name of (2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride (CID 71519985) is (2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride.
What is the SMILES notation for (2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride?
The canonical SMILES for (2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride is Cl.N[C@@H](Cc1ccccc1)[C@H](O)C[N+](=O)[O-].
What is the InChIKey of (2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride?
The InChIKey is LXFSVGAJSDTYBF-BAUSSPIASA-N. The full InChI is InChI=1S/C10H14N2O3.ClH/c11-9(10(13)7-12(14)15)6-8-4-2-1-3-5-8;/h1-5,9-10,13H,6-7,11H2;1H/t9-,10+;/m0./s1.
What are the key properties of (2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride?
(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride has a molecular weight of 246.69 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride is sourced from PubChem (CID 71519985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).