[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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

C27H40F3N3O7 — CID 126573418

IUPAC[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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(OC(=O)N3CCN(CC(F)(F)F)CC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C27H40F3N3O7/c1-17(2)5-6-20-25(3,40-20)22-21(36-4)19(7-8-26(22)16-37-26)39-24(35)33-13-18(14-33)38-23(34)32-11-9-31(10-12-32)15-27(28,29)30/h5,18-22H,6-16H2,1-4H3/t19-,20-,21-,22-,25+,26+/m1/s1
InChIKeyGLHKMILNYHIGPM-RUNZLFIYSA-N
MW575.63 g/mol
LogP3.20
Rot. Bonds7

About [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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

[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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (PubChem CID 126573418) has the molecular formula C27H40F3N3O7 and a molecular weight of 575.63 g/mol. Its IUPAC name is [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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
PubChem CID126573418
Molecular FormulaC27H40F3N3O7
Molecular Weight575.63 g/mol
Exact Mass575.28
IUPAC Name[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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(OC(=O)N3CCN(CC(F)(F)F)CC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C27H40F3N3O7/c1-17(2)5-6-20-25(3,40-20)22-21(36-4)19(7-8-26(22)16-37-26)39-24(35)33-13-18(14-33)38-23(34)32-11-9-31(10-12-32)15-27(28,29)30/h5,18-22H,6-16H2,1-4H3/t19-,20-,21-,22-,25+,26+/m1/s1
InChIKeyGLHKMILNYHIGPM-RUNZLFIYSA-N
XLogP3.20
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.63
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The IUPAC name of [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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (CID 126573418) is [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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.
What is the SMILES notation for [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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The canonical SMILES for [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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(OC(=O)N3CCN(CC(F)(F)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 [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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The InChIKey is GLHKMILNYHIGPM-RUNZLFIYSA-N. The full InChI is InChI=1S/C27H40F3N3O7/c1-17(2)5-6-20-25(3,40-20)22-21(36-4)19(7-8-26(22)16-37-26)39-24(35)33-13-18(14-33)38-23(34)32-11-9-31(10-12-32)15-27(28,29)30/h5,18-22H,6-16H2,1-4H3/t19-,20-,21-,22-,25+,26+/m1/s1.
What are the key properties of [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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
[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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate has a molecular weight of 575.63 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is sourced from PubChem (CID 126573418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).