ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate

C11H13FN2O4 — CID 171206098

IUPACethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
SMILESCCOC(=O)C[C@@H](N)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-2-18-11(15)6-9(13)8-4-3-7(12)5-10(8)14(16)17/h3-5,9H,2,6,13H2,1H3/t9-/m1/s1
InChIKeyKVVVKCGHCODXEP-SECBINFHSA-N
MW256.23 g/mol
LogP1.69
Rot. Bonds5

About ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate

ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate (PubChem CID 171206098) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
PubChem CID171206098
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Nameethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
SMILESCCOC(=O)C[C@@H](N)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-2-18-11(15)6-9(13)8-4-3-7(12)5-10(8)14(16)17/h3-5,9H,2,6,13H2,1H3/t9-/m1/s1
InChIKeyKVVVKCGHCODXEP-SECBINFHSA-N
XLogP1.69
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.69
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'}

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Related Compounds

(1R)-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 131159061
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 171225652
(1R)-1-(4-fluoro-2-nitrophenyl)hexan-1-amine
CID 171206065
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
(1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine
CID 171225670
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate
CID 171206095
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate
CID 75492676

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate (CID 171206098) is ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate is CCOC(=O)C[C@@H](N)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate?
The InChIKey is KVVVKCGHCODXEP-SECBINFHSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-2-18-11(15)6-9(13)8-4-3-7(12)5-10(8)14(16)17/h3-5,9H,2,6,13H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate?
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate has a molecular weight of 256.23 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate is sourced from PubChem (CID 171206098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).