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

C12H14F2N2O4 — CID 171248680

IUPACethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14F2N2O4/c1-3-20-11(17)12(13,14)10(15)8-5-4-7(2)9(6-8)16(18)19/h4-6,10H,3,15H2,1-2H3/t10-/m0/s1
InChIKeyAIXDSRFEWOWRJI-JTQLQIEISA-N
MW288.25 g/mol
LogP2.10
Rot. Bonds5

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

ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate (PubChem CID 171248680) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate
PubChem CID171248680
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14F2N2O4/c1-3-20-11(17)12(13,14)10(15)8-5-4-7(2)9(6-8)16(18)19/h4-6,10H,3,15H2,1-2H3/t10-/m0/s1
InChIKeyAIXDSRFEWOWRJI-JTQLQIEISA-N
XLogP2.10
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.10
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-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241739
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
CID 66510281
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methyl-6-nitrophenyl)propanoate
CID 171258637
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694
ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate
CID 171248480
ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate
CID 171245215
ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride
CID 171251949
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246798

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate (CID 171248680) is ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate?
The InChIKey is AIXDSRFEWOWRJI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-3-20-11(17)12(13,14)10(15)8-5-4-7(2)9(6-8)16(18)19/h4-6,10H,3,15H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate?
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate has a molecular weight of 288.25 g/mol, XLogP of 2.10, 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-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate is sourced from PubChem (CID 171248680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).