ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate

C11H11ClF2N2O4 — CID 171248480

IUPACethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClF2N2O4/c1-2-20-10(17)11(13,14)9(15)7-5-6(12)3-4-8(7)16(18)19/h3-5,9H,2,15H2,1H3/t9-/m0/s1
InChIKeyWQAFCOQWIYDNOF-VIFPVBQESA-N
MW308.67 g/mol
LogP2.45
Rot. Bonds5

About ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate

ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate (PubChem CID 171248480) has the molecular formula C11H11ClF2N2O4 and a molecular weight of 308.67 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate
PubChem CID171248480
Molecular FormulaC11H11ClF2N2O4
Molecular Weight308.67 g/mol
Exact Mass308.04
IUPAC Nameethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClF2N2O4/c1-2-20-10(17)11(13,14)9(15)7-5-6(12)3-4-8(7)16(18)19/h3-5,9H,2,15H2,1H3/t9-/m0/s1
InChIKeyWQAFCOQWIYDNOF-VIFPVBQESA-N
XLogP2.45
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.67
LogP ≤ 52.45
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 (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
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-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171251366
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241739
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate
CID 171248680
ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
CID 172558148
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methyl-6-nitrophenyl)propanoate
CID 171258637
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
CID 171258022
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate (CID 171248480) is ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@@H](N)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate?
The InChIKey is WQAFCOQWIYDNOF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11ClF2N2O4/c1-2-20-10(17)11(13,14)9(15)7-5-6(12)3-4-8(7)16(18)19/h3-5,9H,2,15H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate?
ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate has a molecular weight of 308.67 g/mol, XLogP of 2.45, 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-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate is sourced from PubChem (CID 171248480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).