[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate

C21H33NO5 — CID 123416256

IUPAC[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
SMILESCOC1C(OC(=O)N2CCCC2)CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C21H33NO5/c1-14(2)7-8-16-20(3,27-16)18-17(24-4)15(9-10-21(18)13-25-21)26-19(23)22-11-5-6-12-22/h7,15-18H,5-6,8-13H2,1-4H3
InChIKeyNOHXFYYQBOHPEP-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.30
Rot. Bonds5

About [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate (PubChem CID 123416256) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
PubChem CID123416256
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
SMILESCOC1C(OC(=O)N2CCCC2)CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C21H33NO5/c1-14(2)7-8-16-20(3,27-16)18-17(24-4)15(9-10-21(18)13-25-21)26-19(23)22-11-5-6-12-22/h7,15-18H,5-6,8-13H2,1-4H3
InChIKeyNOHXFYYQBOHPEP-UHFFFAOYSA-N
XLogP3.30
TPSA63.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [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) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate is COC1C(OC(=O)N2CCCC2)CCC2(CO2)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate?
The InChIKey is NOHXFYYQBOHPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-14(2)7-8-16-20(3,27-16)18-17(24-4)15(9-10-21(18)13-25-21)26-19(23)22-11-5-6-12-22/h7,15-18H,5-6,8-13H2,1-4H3.
What are the key properties of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate?
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 123416256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).