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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Related Compounds

3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
CID 170502797
methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate
CID 170510078
3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
CID 169414702
3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
CID 170512638
4-methyl-6-(3-methylbutyl)-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyran-3-carboxamide
CID 170512843
3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170507731
4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
CID 170508486
N-[(2S)-1-amino-1-oxopropan-2-yl]-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide
CID 169413200
N-(6-methoxy-2-pyridinyl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide
CID 170506893
methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate
CID 170511945
4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide
CID 170512389

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).