1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one

C9H17NO3 — CID 114500290

IUPAC1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one
SMILESCC1CN(CC(O)CO)CCC1=O
InChIInChI=1S/C9H17NO3/c1-7-4-10(3-2-9(7)13)5-8(12)6-11/h7-8,11-12H,2-6H2,1H3
InChIKeyMPEOTKPNZDXPLY-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.75
Rot. Bonds3

About 1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one

1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one (PubChem CID 114500290) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one
PubChem CID114500290
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one
SMILESCC1CN(CC(O)CO)CCC1=O
InChIInChI=1S/C9H17NO3/c1-7-4-10(3-2-9(7)13)5-8(12)6-11/h7-8,11-12H,2-6H2,1H3
InChIKeyMPEOTKPNZDXPLY-UHFFFAOYSA-N
XLogP-0.75
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one
CID 129445742
2-amino-3-(3-methyl-4-oxopiperidin-1-yl)propanamide
CID 114501145
3-ethyl-1-(2-hydroxybutyl)piperidin-4-one
CID 114508808
3-(3-methylpyrrolidin-1-yl)propane-1,2-diol
CID 23396961
1-(2,3-dihydroxypropyl)pyrrolidin-3-one
CID 67368319
3-(3-methylazetidin-1-yl)propane-1,2-diol
CID 104550367
1-[(1-hydroxycyclopentyl)methyl]-3-methylpiperidin-4-one
CID 114500345
N-butan-2-yl-2-(3-methyl-4-oxopiperidin-1-yl)acetamide
CID 114500179
(Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid
CID 114501182
3-[(3R)-3-hydroxypyrrolidin-1-yl]propane-1,2-diol
CID 103857755
5-methyl-1-(2-methylpropyl)azepan-4-one
CID 174742016
3-(3-propan-2-ylpyrrolidin-1-yl)propane-1,2-diol
CID 115773094

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one (CID 114500290) is 1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one is CC1CN(CC(O)CO)CCC1=O.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one?
The InChIKey is MPEOTKPNZDXPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7-4-10(3-2-9(7)13)5-8(12)6-11/h7-8,11-12H,2-6H2,1H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one?
1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one has a molecular weight of 187.24 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one is sourced from PubChem (CID 114500290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).