tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate

C20H24F4N2O4 — CID 155668576

IUPACtert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2OCCC2c2cc(F)cc(F)c2F)[C@H](F)C1
InChIInChI=1S/C20H24F4N2O4/c1-20(2,3)30-19(28)25-6-4-12(15(23)10-25)18(27)26-16(5-7-29-26)13-8-11(21)9-14(22)17(13)24/h8-9,12,15-16H,4-7,10H2,1-3H3/t12-,15-,16?/m1/s1
InChIKeyGSYCPDCSUGUHRP-CEPMMTIFSA-N
MW432.41 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate (PubChem CID 155668576) has the molecular formula C20H24F4N2O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
PubChem CID155668576
Molecular FormulaC20H24F4N2O4
Molecular Weight432.41 g/mol
Exact Mass432.17
IUPAC Nametert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2OCCC2c2cc(F)cc(F)c2F)[C@H](F)C1
InChIInChI=1S/C20H24F4N2O4/c1-20(2,3)30-19(28)25-6-4-12(15(23)10-25)18(27)26-16(5-7-29-26)13-8-11(21)9-14(22)17(13)24/h8-9,12,15-16H,4-7,10H2,1-3H3/t12-,15-,16?/m1/s1
InChIKeyGSYCPDCSUGUHRP-CEPMMTIFSA-N
XLogP3.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 168839024
tert-butyl (3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidine-1-carboxylate
CID 150109216
tert-butyl 3-(5-fluoro-4-methyl-3-pyridinyl)-1,2-oxazolidine-2-carboxylate
CID 175447838
tert-butyl 3-fluoro-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 171487599
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
tert-butyl (3R,4R)-3-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990671
[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3S,4R)-3-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
CID 155250730
tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 134373620
[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 155250725
tert-butyl 4-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376580
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate (CID 155668576) is tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2OCCC2c2cc(F)cc(F)c2F)[C@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate?
The InChIKey is GSYCPDCSUGUHRP-CEPMMTIFSA-N. The full InChI is InChI=1S/C20H24F4N2O4/c1-20(2,3)30-19(28)25-6-4-12(15(23)10-25)18(27)26-16(5-7-29-26)13-8-11(21)9-14(22)17(13)24/h8-9,12,15-16H,4-7,10H2,1-3H3/t12-,15-,16?/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate has a molecular weight of 432.41 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 155668576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).