ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate

C11H12F2N2O4 — CID 171238892

IUPACethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12F2N2O4/c1-2-19-10(16)11(12,13)9(14)7-3-5-8(6-4-7)15(17)18/h3-6,9H,2,14H2,1H3/t9-/m1/s1
InChIKeyCJZIZDXXVMZMHJ-SECBINFHSA-N
MW274.22 g/mol
LogP1.79
Rot. Bonds5

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

ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate (PubChem CID 171238892) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
PubChem CID171238892
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Nameethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12F2N2O4/c1-2-19-10(16)11(12,13)9(14)7-3-5-8(6-4-7)15(17)18/h3-6,9H,2,14H2,1H3/t9-/m1/s1
InChIKeyCJZIZDXXVMZMHJ-SECBINFHSA-N
XLogP1.79
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.79
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

ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
CID 171248328
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate
CID 171248680
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 171251286
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241739
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
(3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride
CID 53487734

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate (CID 171238892) is ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate is CCOC(=O)C(F)(F)[C@H](N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate?
The InChIKey is CJZIZDXXVMZMHJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-2-19-10(16)11(12,13)9(14)7-3-5-8(6-4-7)15(17)18/h3-6,9H,2,14H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate?
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate has a molecular weight of 274.22 g/mol, XLogP of 1.79, 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-2,2-difluoro-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 171238892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).