methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate

C17H23NO5 — CID 171387225

IUPACmethyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2c(C)cc(CCC(C)C)oc2=O)C1
InChIInChI=1S/C17H23NO5/c1-10(2)5-6-13-7-11(3)14(17(21)23-13)15(19)18-8-12(9-18)16(20)22-4/h7,10,12H,5-6,8-9H2,1-4H3
InChIKeyDAWPAQWJHXJQDM-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.78
Rot. Bonds5

About methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate

methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate (PubChem CID 171387225) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate
PubChem CID171387225
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2c(C)cc(CCC(C)C)oc2=O)C1
InChIInChI=1S/C17H23NO5/c1-10(2)5-6-13-7-11(3)14(17(21)23-13)15(19)18-8-12(9-18)16(20)22-4/h7,10,12H,5-6,8-9H2,1-4H3
InChIKeyDAWPAQWJHXJQDM-UHFFFAOYSA-N
XLogP1.78
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate (CID 171387225) is methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate is COC(=O)C1CN(C(=O)c2c(C)cc(CCC(C)C)oc2=O)C1.
What is the InChIKey of methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate?
The InChIKey is DAWPAQWJHXJQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-10(2)5-6-13-7-11(3)14(17(21)23-13)15(19)18-8-12(9-18)16(20)22-4/h7,10,12H,5-6,8-9H2,1-4H3.
What are the key properties of methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate?
methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate is sourced from PubChem (CID 171387225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).