3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol

C15H30N2O3S — CID 79610034

IUPAC3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol
SMILESCC(C)(C(O)CC1CCCN(S(C)(=O)=O)C1)N1CCCC1
InChIInChI=1S/C15H30N2O3S/c1-15(2,16-8-4-5-9-16)14(18)11-13-7-6-10-17(12-13)21(3,19)20/h13-14,18H,4-12H2,1-3H3
InChIKeyIRNSNBMLUOHQPI-UHFFFAOYSA-N
MW318.48 g/mol
LogP1.28
Rot. Bonds5

About 3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol

3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol (PubChem CID 79610034) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is 3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol.

Molecular Properties

Compound Name3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol
PubChem CID79610034
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Name3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol
SMILESCC(C)(C(O)CC1CCCN(S(C)(=O)=O)C1)N1CCCC1
InChIInChI=1S/C15H30N2O3S/c1-15(2,16-8-4-5-9-16)14(18)11-13-7-6-10-17(12-13)21(3,19)20/h13-14,18H,4-12H2,1-3H3
InChIKeyIRNSNBMLUOHQPI-UHFFFAOYSA-N
XLogP1.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 116752854
3-(dimethylamino)-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 79610035
2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal
CID 79612122
4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-2-ol
CID 79622724
ethyl 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79611825
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal
CID 79612929
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 79611003
1-(1-methylsulfonylpiperidin-3-yl)decan-2-ol
CID 115820309
1-cyclopropyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609568
2-(aminomethyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-ol
CID 79623080
1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
CID 79609309

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol?
The IUPAC name of 3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol (CID 79610034) is 3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol.
What is the SMILES notation for 3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol?
The canonical SMILES for 3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol is CC(C)(C(O)CC1CCCN(S(C)(=O)=O)C1)N1CCCC1.
What is the InChIKey of 3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol?
The InChIKey is IRNSNBMLUOHQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-15(2,16-8-4-5-9-16)14(18)11-13-7-6-10-17(12-13)21(3,19)20/h13-14,18H,4-12H2,1-3H3.
What are the key properties of 3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol?
3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol has a molecular weight of 318.48 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol is sourced from PubChem (CID 79610034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).