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

C25H40N2O5 — CID 126643664

IUPAC[4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate
SMILESCC(C)=CC[C@H]1O[C@]1(C)C1CC(OC(=O)N2CC(CCN3CC[C@@H](O)C3)C2)CCC12CO2
InChIInChI=1S/C25H40N2O5/c1-17(2)4-5-22-24(3,32-22)21-12-20(6-9-25(21)16-30-25)31-23(29)27-13-18(14-27)7-10-26-11-8-19(28)15-26/h4,18-22,28H,5-16H2,1-3H3/t19-,20?,21?,22-,24-,25?/m1/s1
InChIKeyRYIGFEMUWXUCGF-ANNTVCBMSA-N
MW448.60 g/mol
LogP2.96
Rot. Bonds7

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

[4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate (PubChem CID 126643664) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate
PubChem CID126643664
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Name[4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate
SMILESCC(C)=CC[C@H]1O[C@]1(C)C1CC(OC(=O)N2CC(CCN3CC[C@@H](O)C3)C2)CCC12CO2
InChIInChI=1S/C25H40N2O5/c1-17(2)4-5-22-24(3,32-22)21-12-20(6-9-25(21)16-30-25)31-23(29)27-13-18(14-27)7-10-26-11-8-19(28)15-26/h4,18-22,28H,5-16H2,1-3H3/t19-,20?,21?,22-,24-,25?/m1/s1
InChIKeyRYIGFEMUWXUCGF-ANNTVCBMSA-N
XLogP2.96
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate?
The IUPAC name of [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate (CID 126643664) is [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate?
The canonical SMILES for [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate is CC(C)=CC[C@H]1O[C@]1(C)C1CC(OC(=O)N2CC(CCN3CC[C@@H](O)C3)C2)CCC12CO2.
What is the InChIKey of [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate?
The InChIKey is RYIGFEMUWXUCGF-ANNTVCBMSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-17(2)4-5-22-24(3,32-22)21-12-20(6-9-25(21)16-30-25)31-23(29)27-13-18(14-27)7-10-26-11-8-19(28)15-26/h4,18-22,28H,5-16H2,1-3H3/t19-,20?,21?,22-,24-,25?/m1/s1.
What are the key properties of [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate?
[4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate has a molecular weight of 448.60 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 126643664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).