[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate

C27H43FN2O5 — CID 126573439

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCC(F)CC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C27H43FN2O5/c1-18(2)5-6-22-26(3,35-22)24-23(32-4)21(7-11-27(24)17-33-27)34-25(31)30-15-19(16-30)8-12-29-13-9-20(28)10-14-29/h5,19-24H,6-17H2,1-4H3/t21-,22-,23-,24-,26+,27+/m1/s1
InChIKeyWAJJZJPMLDYQLB-ZKESZXJYSA-N
MW494.65 g/mol
LogP3.96
Rot. Bonds8

About [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate (PubChem CID 126573439) has the molecular formula C27H43FN2O5 and a molecular weight of 494.65 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate
PubChem CID126573439
Molecular FormulaC27H43FN2O5
Molecular Weight494.65 g/mol
Exact Mass494.32
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCC(F)CC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C27H43FN2O5/c1-18(2)5-6-22-26(3,35-22)24-23(32-4)21(7-11-27(24)17-33-27)34-25(31)30-15-19(16-30)8-12-29-13-9-20(28)10-14-29/h5,19-24H,6-17H2,1-4H3/t21-,22-,23-,24-,26+,27+/m1/s1
InChIKeyWAJJZJPMLDYQLB-ZKESZXJYSA-N
XLogP3.96
TPSA67.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate
CID 126573394
[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate
CID 126573292
methanol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoroazetidin-1-yl)ethyl]azetidine-1-carboxylate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoroazetidin-1-yl)ethyl]azetidine-1-carboxylate
CID 159237875
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate
CID 126670132
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate
CID 126573544
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
CID 123416256
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate
CID 126573503
ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid
CID 138719926
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (1S,5R)-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126591150
[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 126573942
[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate
CID 138719817
sodium 2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]oxyacetate
CID 138689839

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate (CID 126573439) is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCC(F)CC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate?
The InChIKey is WAJJZJPMLDYQLB-ZKESZXJYSA-N. The full InChI is InChI=1S/C27H43FN2O5/c1-18(2)5-6-22-26(3,35-22)24-23(32-4)21(7-11-27(24)17-33-27)34-25(31)30-15-19(16-30)8-12-29-13-9-20(28)10-14-29/h5,19-24H,6-17H2,1-4H3/t21-,22-,23-,24-,26+,27+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate?
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate has a molecular weight of 494.65 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 126573439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).