tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate

C22H36F2N2O5 — CID 130418601

IUPACtert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESC[C@@H]1O[C@H](CN2CCC3(C2)CN(C(=O)OC(C)(C)C)CCC3(F)F)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H36F2N2O5/c1-14-16-17(30-20(5,6)29-16)15(28-14)11-25-9-7-21(12-25)13-26(10-8-22(21,23)24)18(27)31-19(2,3)4/h14-17H,7-13H2,1-6H3/t14-,15+,16-,17+,21?/m0/s1
InChIKeyJSLRWRACMVWQJM-UTVCFUAYSA-N
MW446.54 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate

tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate (PubChem CID 130418601) has the molecular formula C22H36F2N2O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate
PubChem CID130418601
Molecular FormulaC22H36F2N2O5
Molecular Weight446.54 g/mol
Exact Mass446.26
IUPAC Nametert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESC[C@@H]1O[C@H](CN2CCC3(C2)CN(C(=O)OC(C)(C)C)CCC3(F)F)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H36F2N2O5/c1-14-16-17(30-20(5,6)29-16)15(28-14)11-25-9-7-21(12-25)13-26(10-8-22(21,23)24)18(27)31-19(2,3)4/h14-17H,7-13H2,1-6H3/t14-,15+,16-,17+,21?/m0/s1
InChIKeyJSLRWRACMVWQJM-UTVCFUAYSA-N
XLogP3.26
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate
CID 53397795
tert-butyl (4R)-3,3-difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 97290046
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate
CID 130419081
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
tert-butyl 4-[(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-methylpiperidine-1-carboxylate
CID 167460636
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate
CID 144719040

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate?
The IUPAC name of tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate (CID 130418601) is tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate is C[C@@H]1O[C@H](CN2CCC3(C2)CN(C(=O)OC(C)(C)C)CCC3(F)F)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate?
The InChIKey is JSLRWRACMVWQJM-UTVCFUAYSA-N. The full InChI is InChI=1S/C22H36F2N2O5/c1-14-16-17(30-20(5,6)29-16)15(28-14)11-25-9-7-21(12-25)13-26(10-8-22(21,23)24)18(27)31-19(2,3)4/h14-17H,7-13H2,1-6H3/t14-,15+,16-,17+,21?/m0/s1.
What are the key properties of tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate?
tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate has a molecular weight of 446.54 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 130418601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).