ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate

C9H10F2N2O4S — CID 171245215

IUPACethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H10F2N2O4S/c1-2-17-8(14)9(10,11)7(12)5-3-6(13(15)16)18-4-5/h3-4,7H,2,12H2,1H3/t7-/m1/s1
InChIKeyVFKNXWZZXQYCIN-SSDOTTSWSA-N
MW280.25 g/mol
LogP1.85
Rot. Bonds5

About ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate

ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate (PubChem CID 171245215) has the molecular formula C9H10F2N2O4S and a molecular weight of 280.25 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate
PubChem CID171245215
Molecular FormulaC9H10F2N2O4S
Molecular Weight280.25 g/mol
Exact Mass280.03
IUPAC Nameethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H10F2N2O4S/c1-2-17-8(14)9(10,11)7(12)5-3-6(13(15)16)18-4-5/h3-4,7H,2,12H2,1H3/t7-/m1/s1
InChIKeyVFKNXWZZXQYCIN-SSDOTTSWSA-N
XLogP1.85
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride
CID 171251949
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate
CID 171248680
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine
CID 131101321
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241739
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoropropanoate;hydrochloride
CID 171239012
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
CID 171248328
ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate
CID 171248480
ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate (CID 171245215) is ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate is CCOC(=O)C(F)(F)[C@H](N)c1csc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate?
The InChIKey is VFKNXWZZXQYCIN-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H10F2N2O4S/c1-2-17-8(14)9(10,11)7(12)5-3-6(13(15)16)18-4-5/h3-4,7H,2,12H2,1H3/t7-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate?
ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate has a molecular weight of 280.25 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate is sourced from PubChem (CID 171245215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).