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

C12H21NO2 — CID 103058077

IUPAC3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one
SMILESCC1CN(CC2COCCC2=O)CC1C
InChIInChI=1S/C12H21NO2/c1-9-5-13(6-10(9)2)7-11-8-15-4-3-12(11)14/h9-11H,3-8H2,1-2H3
InChIKeyDWLCAPZTXZOYJR-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.18
Rot. Bonds2

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

3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one (PubChem CID 103058077) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one
PubChem CID103058077
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one
SMILESCC1CN(CC2COCCC2=O)CC1C
InChIInChI=1S/C12H21NO2/c1-9-5-13(6-10(9)2)7-11-8-15-4-3-12(11)14/h9-11H,3-8H2,1-2H3
InChIKeyDWLCAPZTXZOYJR-UHFFFAOYSA-N
XLogP1.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103057762
3-(thiomorpholin-4-ylmethyl)oxan-4-one
CID 103057646
3-[(4-ethylpiperidin-1-yl)methyl]oxan-4-one
CID 103057909
3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one
CID 103058177
3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one
CID 103058042
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
3-(2-propylsulfonylethyl)oxan-4-one
CID 106727100
3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]oxan-4-one
CID 107228846
2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione
CID 82277834
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one
CID 103058212
(3R)-3-prop-2-enyloxan-4-one
CID 130367594
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one
CID 103057804

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one?
The IUPAC name of 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one (CID 103058077) is 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one.
What is the SMILES notation for 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one?
The canonical SMILES for 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one is CC1CN(CC2COCCC2=O)CC1C.
What is the InChIKey of 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one?
The InChIKey is DWLCAPZTXZOYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9-5-13(6-10(9)2)7-11-8-15-4-3-12(11)14/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one?
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one has a molecular weight of 211.30 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one is sourced from PubChem (CID 103058077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).