tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate

C15H20FN3O3 — CID 90121157

IUPACtert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CONC2(c2ccc(F)cn2)C1
InChIInChI=1S/C15H20FN3O3/c1-14(2,3)22-13(20)19-7-10-8-21-18-15(10,9-19)12-5-4-11(16)6-17-12/h4-6,10,18H,7-9H2,1-3H3
InChIKeyALMSTCCFLLTCIC-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.82
Rot. Bonds1

About tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate

tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate (PubChem CID 90121157) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate
PubChem CID90121157
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Nametert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CONC2(c2ccc(F)cn2)C1
InChIInChI=1S/C15H20FN3O3/c1-14(2,3)22-13(20)19-7-10-8-21-18-15(10,9-19)12-5-4-11(16)6-17-12/h4-6,10,18H,7-9H2,1-3H3
InChIKeyALMSTCCFLLTCIC-UHFFFAOYSA-N
XLogP1.82
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 156674762
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 126492165
tert-butyl 3-(oxiran-2-yl)-3-pyridin-2-ylazetidine-1-carboxylate
CID 135396869
4-[(5-fluoro-2-pyridinyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 135397639
tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-4,6-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 75487620
tert-butyl 3-(4-fluorophenoxy)-3-methylazetidine-1-carboxylate
CID 162385912
tert-butyl (2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carboxylate
CID 58332758
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl 8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 156821670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate?
The IUPAC name of tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate (CID 90121157) is tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate?
The canonical SMILES for tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CONC2(c2ccc(F)cn2)C1.
What is the InChIKey of tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate?
The InChIKey is ALMSTCCFLLTCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O3/c1-14(2,3)22-13(20)19-7-10-8-21-18-15(10,9-19)12-5-4-11(16)6-17-12/h4-6,10,18H,7-9H2,1-3H3.
What are the key properties of tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate?
tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate is sourced from PubChem (CID 90121157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).