tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate

C16H18F3NO4 — CID 10521431

IUPACtert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](OCc2ccccc2)[C@@H]1C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c1-15(2,3)24-14(22)20-12(16(17,18)19)11(13(20)21)23-9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m1/s1
InChIKeyHOSINSXKOCLPRI-VXGBXAGGSA-N
MW345.32 g/mol
LogP3.28
Rot. Bonds3

About tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate

tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate (PubChem CID 10521431) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate
PubChem CID10521431
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Nametert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](OCc2ccccc2)[C@@H]1C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c1-15(2,3)24-14(22)20-12(16(17,18)19)11(13(20)21)23-9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m1/s1
InChIKeyHOSINSXKOCLPRI-VXGBXAGGSA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate
CID 10643117
benzyl (2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate
CID 44461806
[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate
CID 71575479
prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(2-phenylmethoxyacetyl)oxyethyl]azetidine-1-carboxylate
CID 71575480
N-(tert-Butoxycarbonyl)-4-(trifluoromethyl)-3,4-didehydro-L-proline benzyl ester
CID 11143199
Phenylmethyl 2-acetyl-4-morpholinecarboxylate
CID 18354411
tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate
CID 146167457
Ephedrine,N,O-bis(heptafluorobutyryl) deriv.
CID 620288
(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752
(3S,4S)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10617763
ethyl (3R,4R)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate
CID 15721031
(3S,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 134835524

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate (CID 10521431) is tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H](OCc2ccccc2)[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate?
The InChIKey is HOSINSXKOCLPRI-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-15(2,3)24-14(22)20-12(16(17,18)19)11(13(20)21)23-9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate?
tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate has a molecular weight of 345.32 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 10521431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).