2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal

C10H19NO4S — CID 79612929

IUPAC2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal
SMILESCC(O)(C=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C10H19NO4S/c1-10(13,8-12)6-9-4-3-5-11(7-9)16(2,14)15/h8-9,13H,3-7H2,1-2H3
InChIKeyKILAAHOQSDDQDP-UHFFFAOYSA-N
MW249.33 g/mol
LogP-0.00
Rot. Bonds4

About 2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal

2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal (PubChem CID 79612929) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal
PubChem CID79612929
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal
SMILESCC(O)(C=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C10H19NO4S/c1-10(13,8-12)6-9-4-3-5-11(7-9)16(2,14)15/h8-9,13H,3-7H2,1-2H3
InChIKeyKILAAHOQSDDQDP-UHFFFAOYSA-N
XLogP-0.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79611561
2-fluoro-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propan-1-amine
CID 112565048
2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal
CID 79612122
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
3-[[(1-methylsulfonylpiperidin-3-yl)methylamino]methyl]cyclohexan-1-ol
CID 106132238
2-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine
CID 79621958
3-(2,2-dimethylpropyl)-1-methylsulfonylpyrrolidine
CID 59148137
3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-3-amine
CID 103746760
3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine
CID 79622675
1-(1-methylsulfonylpiperidin-3-yl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]methanamine
CID 79612064

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal?
The IUPAC name of 2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal (CID 79612929) is 2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal.
What is the SMILES notation for 2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal?
The canonical SMILES for 2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal is CC(O)(C=O)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal?
The InChIKey is KILAAHOQSDDQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(13,8-12)6-9-4-3-5-11(7-9)16(2,14)15/h8-9,13H,3-7H2,1-2H3.
What are the key properties of 2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal?
2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal has a molecular weight of 249.33 g/mol, XLogP of -0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal is sourced from PubChem (CID 79612929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).