3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one

C11H19NO2 — CID 103057762

IUPAC3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one
SMILESCC1CCN(CC2COCCC2=O)C1
InChIInChI=1S/C11H19NO2/c1-9-2-4-12(6-9)7-10-8-14-5-3-11(10)13/h9-10H,2-8H2,1H3
InChIKeyJNHSFPKDDVEFHZ-UHFFFAOYSA-N
MW197.28 g/mol
LogP0.93
Rot. Bonds2

About 3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one

3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one (PubChem CID 103057762) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one
PubChem CID103057762
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one
SMILESCC1CCN(CC2COCCC2=O)C1
InChIInChI=1S/C11H19NO2/c1-9-2-4-12(6-9)7-10-8-14-5-3-11(10)13/h9-10H,2-8H2,1H3
InChIKeyJNHSFPKDDVEFHZ-UHFFFAOYSA-N
XLogP0.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-ethylpiperidin-1-yl)methyl]oxan-4-one
CID 103057909
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103058077
3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one
CID 103058177
3-(thiomorpholin-4-ylmethyl)oxan-4-one
CID 103057646
3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]oxan-4-one
CID 107228846
3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one
CID 103058042
2,2-dimethyl-5-[(3-methylpyrrolidin-1-yl)methyl]cyclopentan-1-one
CID 79866795
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one
CID 103058212
4-methyl-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]cyclohexan-1-one
CID 63171111
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one
CID 103057804
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]oxan-4-one
CID 103057634

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one?
The IUPAC name of 3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one (CID 103057762) is 3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one.
What is the SMILES notation for 3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one?
The canonical SMILES for 3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one is CC1CCN(CC2COCCC2=O)C1.
What is the InChIKey of 3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one?
The InChIKey is JNHSFPKDDVEFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9-2-4-12(6-9)7-10-8-14-5-3-11(10)13/h9-10H,2-8H2,1H3.
What are the key properties of 3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one?
3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one has a molecular weight of 197.28 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one is sourced from PubChem (CID 103057762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).