ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate

C12H13F2NO4 — CID 2303395

IUPACethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)[C@H](O)NC(=O)c1ccccc1
InChIInChI=1S/C12H13F2NO4/c1-2-19-11(18)12(13,14)10(17)15-9(16)8-6-4-3-5-7-8/h3-7,10,17H,2H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyCWFPFLCMXADPQZ-JTQLQIEISA-N
MW273.24 g/mol
LogP0.93
Rot. Bonds5

About ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate

ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate (PubChem CID 2303395) has the molecular formula C12H13F2NO4 and a molecular weight of 273.24 g/mol. Its IUPAC name is ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate
PubChem CID2303395
Molecular FormulaC12H13F2NO4
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Nameethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)[C@H](O)NC(=O)c1ccccc1
InChIInChI=1S/C12H13F2NO4/c1-2-19-11(18)12(13,14)10(17)15-9(16)8-6-4-3-5-7-8/h3-7,10,17H,2H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyCWFPFLCMXADPQZ-JTQLQIEISA-N
XLogP0.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate
CID 51669902
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
CID 141224381
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate
CID 14134880
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate
CID 42583067
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate
CID 7037347
methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
CID 12042653

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate (CID 2303395) is ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate is CCOC(=O)C(F)(F)[C@H](O)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is CWFPFLCMXADPQZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-2-19-11(18)12(13,14)10(17)15-9(16)8-6-4-3-5-7-8/h3-7,10,17H,2H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate?
ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 273.24 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 2303395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).