ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate

C15H18F3NO4 — CID 42583067

IUPACethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate
SMILESCCCO[C@@](NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-3-10-23-14(15(16,17)18,13(21)22-4-2)19-12(20)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyPIEPGKAKPDFWGY-AWEZNQCLSA-N
MW333.31 g/mol
LogP2.66
Rot. Bonds7

About ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate

ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate (PubChem CID 42583067) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate
PubChem CID42583067
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Nameethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate
SMILESCCCO[C@@](NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-3-10-23-14(15(16,17)18,13(21)22-4-2)19-12(20)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyPIEPGKAKPDFWGY-AWEZNQCLSA-N
XLogP2.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
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

ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 3799337
ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 4219367
ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate
CID 7037347
ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate
CID 2303395
ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate
CID 29155642
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate
CID 42583501

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate?
The IUPAC name of ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate (CID 42583067) is ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate.
What is the SMILES notation for ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate?
The canonical SMILES for ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate is CCCO[C@@](NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate?
The InChIKey is PIEPGKAKPDFWGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-3-10-23-14(15(16,17)18,13(21)22-4-2)19-12(20)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate?
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate has a molecular weight of 333.31 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate is sourced from PubChem (CID 42583067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).