3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one

C14H16FNO4 — CID 170509110

IUPAC3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one
SMILESCc1cc(C2CCOC2)oc(=O)c1C(=O)N1CC(F)C1
InChIInChI=1S/C14H16FNO4/c1-8-4-11(9-2-3-19-7-9)20-14(18)12(8)13(17)16-5-10(15)6-16/h4,9-10H,2-3,5-7H2,1H3
InChIKeyLGHXFCMFKPKJCC-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.25
Rot. Bonds2

About 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one

3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one (PubChem CID 170509110) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one.

Molecular Properties

Compound Name3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one
PubChem CID170509110
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one
SMILESCc1cc(C2CCOC2)oc(=O)c1C(=O)N1CC(F)C1
InChIInChI=1S/C14H16FNO4/c1-8-4-11(9-2-3-19-7-9)20-14(18)12(8)13(17)16-5-10(15)6-16/h4,9-10H,2-3,5-7H2,1H3
InChIKeyLGHXFCMFKPKJCC-UHFFFAOYSA-N
XLogP1.25
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one
CID 171386250
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one
CID 170502441
4-methyl-6-(oxan-4-yl)-3-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyran-2-one
CID 170511443
4-methyl-6-(oxolan-3-yl)-3-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)pyran-2-one
CID 170510547
3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one
CID 170505244
3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one
CID 170503893
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-oxo-6-(oxolan-3-yl)pyran-3-carboxamide
CID 170504638
3-(3-aminopiperidine-1-carbonyl)-6-cyclobutyl-4-methylpyran-2-one;hydrochloride
CID 171710974
3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one
CID 170506177
4-methyl-6-(oxan-4-yl)-3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyran-2-one
CID 170507014
6-cyclobutyl-4-methyl-3-(3-phenylpiperazine-1-carbonyl)pyran-2-one
CID 170511586
4-methyl-2-oxo-6-(oxolan-3-yl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyran-3-carboxamide
CID 170504390

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one?
The IUPAC name of 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one (CID 170509110) is 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one.
What is the SMILES notation for 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one?
The canonical SMILES for 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one is Cc1cc(C2CCOC2)oc(=O)c1C(=O)N1CC(F)C1.
What is the InChIKey of 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one?
The InChIKey is LGHXFCMFKPKJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-8-4-11(9-2-3-19-7-9)20-14(18)12(8)13(17)16-5-10(15)6-16/h4,9-10H,2-3,5-7H2,1H3.
What are the key properties of 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one?
3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one has a molecular weight of 281.28 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one is sourced from PubChem (CID 170509110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).