ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride

C9H11ClF2N2O4S — CID 171251949

IUPACethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1csc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C9H10F2N2O4S.ClH/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;1H/t7-;/m0./s1
InChIKeyLRXQEJAAXGTNGG-FJXQXJEOSA-N
MW316.71 g/mol
LogP2.28
Rot. Bonds5

About ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride

ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride (PubChem CID 171251949) has the molecular formula C9H11ClF2N2O4S and a molecular weight of 316.71 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride
PubChem CID171251949
Molecular FormulaC9H11ClF2N2O4S
Molecular Weight316.71 g/mol
Exact Mass316.01
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1csc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C9H10F2N2O4S.ClH/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;1H/t7-;/m0./s1
InChIKeyLRXQEJAAXGTNGG-FJXQXJEOSA-N
XLogP2.28
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 52.28
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 (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate
CID 171245215
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
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
(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride
CID 171216694
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
CID 171258022

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride (CID 171251949) is ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1csc([N+](=O)[O-])c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride?
The InChIKey is LRXQEJAAXGTNGG-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H10F2N2O4S.ClH/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;1H/t7-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride has a molecular weight of 316.71 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 171251949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).