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

C24H35N3O4 — CID 135304655

IUPAC[4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-pyrazol-1-ylethyl)azetidine-1-carboxylate
SMILESCC(C)=CC[C@H]1O[C@]1(C)C1CC(OC(=O)N2CC(CCn3cccn3)C2)CCC12CO2
InChIInChI=1S/C24H35N3O4/c1-17(2)5-6-21-23(3,31-21)20-13-19(7-9-24(20)16-29-24)30-22(28)26-14-18(15-26)8-12-27-11-4-10-25-27/h4-5,10-11,18-21H,6-9,12-16H2,1-3H3/t19?,20?,21-,23-,24?/m1/s1
InChIKeyDEUYILYBGYZOJH-FTYXSHOASA-N
MW429.56 g/mol
LogP3.79
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-pyrazol-1-ylethyl)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-pyrazol-1-ylethyl)azetidine-1-carboxylate (PubChem CID 135304655) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 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-pyrazol-1-ylethyl)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-pyrazol-1-ylethyl)azetidine-1-carboxylate
PubChem CID135304655
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name[4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-pyrazol-1-ylethyl)azetidine-1-carboxylate
SMILESCC(C)=CC[C@H]1O[C@]1(C)C1CC(OC(=O)N2CC(CCn3cccn3)C2)CCC12CO2
InChIInChI=1S/C24H35N3O4/c1-17(2)5-6-21-23(3,31-21)20-13-19(7-9-24(20)16-29-24)30-22(28)26-14-18(15-26)8-12-27-11-4-10-25-27/h4-5,10-11,18-21H,6-9,12-16H2,1-3H3/t19?,20?,21-,23-,24?/m1/s1
InChIKeyDEUYILYBGYZOJH-FTYXSHOASA-N
XLogP3.79
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.79
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'}

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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-pyrazol-1-ylethyl)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-pyrazol-1-ylethyl)azetidine-1-carboxylate (CID 135304655) is [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-pyrazol-1-ylethyl)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-pyrazol-1-ylethyl)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-pyrazol-1-ylethyl)azetidine-1-carboxylate is CC(C)=CC[C@H]1O[C@]1(C)C1CC(OC(=O)N2CC(CCn3cccn3)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-pyrazol-1-ylethyl)azetidine-1-carboxylate?
The InChIKey is DEUYILYBGYZOJH-FTYXSHOASA-N. The full InChI is InChI=1S/C24H35N3O4/c1-17(2)5-6-21-23(3,31-21)20-13-19(7-9-24(20)16-29-24)30-22(28)26-14-18(15-26)8-12-27-11-4-10-25-27/h4-5,10-11,18-21H,6-9,12-16H2,1-3H3/t19?,20?,21-,23-,24?/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-pyrazol-1-ylethyl)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-pyrazol-1-ylethyl)azetidine-1-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 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-pyrazol-1-ylethyl)azetidine-1-carboxylate is sourced from PubChem (CID 135304655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).