ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride

C11H14ClFN2O4 — CID 171226600

IUPACethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccc(F)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H13FN2O4.ClH/c1-2-18-11(15)6-9(13)7-3-4-8(12)10(5-7)14(16)17;/h3-5,9H,2,6,13H2,1H3;1H/t9-;/m0./s1
InChIKeyNRLXGCJGUMVRLF-FVGYRXGTSA-N
MW292.69 g/mol
LogP2.11
Rot. Bonds5

About ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride (PubChem CID 171226600) has the molecular formula C11H14ClFN2O4 and a molecular weight of 292.69 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
PubChem CID171226600
Molecular FormulaC11H14ClFN2O4
Molecular Weight292.69 g/mol
Exact Mass292.06
IUPAC Nameethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccc(F)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H13FN2O4.ClH/c1-2-18-11(15)6-9(13)7-3-4-8(12)10(5-7)14(16)17;/h3-5,9H,2,6,13H2,1H3;1H/t9-;/m0./s1
InChIKeyNRLXGCJGUMVRLF-FVGYRXGTSA-N
XLogP2.11
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;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

ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
1-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
CID 171206979
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride (CID 171226600) is ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1ccc(F)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride?
The InChIKey is NRLXGCJGUMVRLF-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H13FN2O4.ClH/c1-2-18-11(15)6-9(13)7-3-4-8(12)10(5-7)14(16)17;/h3-5,9H,2,6,13H2,1H3;1H/t9-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride has a molecular weight of 292.69 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171226600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).