[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate

C16H16F4N2O5 — CID 162746069

IUPAC[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate
SMILESO=C1N[C@H](COC(=O)N2CC(OCc3ccc(C(F)(F)F)cc3F)C2)CO1
InChIInChI=1S/C16H16F4N2O5/c17-13-3-10(16(18,19)20)2-1-9(13)6-25-12-4-22(5-12)15(24)27-8-11-7-26-14(23)21-11/h1-3,11-12H,4-8H2,(H,21,23)/t11-/m0/s1
InChIKeyIRKNKBZIOBHJMO-NSHDSACASA-N
MW392.31 g/mol
LogP2.29
Rot. Bonds5

About [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate

[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate (PubChem CID 162746069) has the molecular formula C16H16F4N2O5 and a molecular weight of 392.31 g/mol. Its IUPAC name is [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Name[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate
PubChem CID162746069
Molecular FormulaC16H16F4N2O5
Molecular Weight392.31 g/mol
Exact Mass392.10
IUPAC Name[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate
SMILESO=C1N[C@H](COC(=O)N2CC(OCc3ccc(C(F)(F)F)cc3F)C2)CO1
InChIInChI=1S/C16H16F4N2O5/c17-13-3-10(16(18,19)20)2-1-9(13)6-25-12-4-22(5-12)15(24)27-8-11-7-26-14(23)21-11/h1-3,11-12H,4-8H2,(H,21,23)/t11-/m0/s1
InChIKeyIRKNKBZIOBHJMO-NSHDSACASA-N
XLogP2.29
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
CID 131964994
5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one
CID 162745766
(4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
CID 165010120
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948
3-[1-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]pyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 175975345
N-[1-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]azetidin-3-yl]acetamide
CID 175974890
(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen
CID 153403725
(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one
CID 159134345
1-(cyclobutyloxymethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 155024076
[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
CID 159059374
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidine
CID 68521915
[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636429

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate?
The IUPAC name of [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate (CID 162746069) is [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate.
What is the SMILES notation for [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate?
The canonical SMILES for [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate is O=C1N[C@H](COC(=O)N2CC(OCc3ccc(C(F)(F)F)cc3F)C2)CO1.
What is the InChIKey of [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate?
The InChIKey is IRKNKBZIOBHJMO-NSHDSACASA-N. The full InChI is InChI=1S/C16H16F4N2O5/c17-13-3-10(16(18,19)20)2-1-9(13)6-25-12-4-22(5-12)15(24)27-8-11-7-26-14(23)21-11/h1-3,11-12H,4-8H2,(H,21,23)/t11-/m0/s1.
What are the key properties of [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate?
[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate has a molecular weight of 392.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate is sourced from PubChem (CID 162746069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).