(2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol

C12H26N2O3S — CID 79611765

IUPAC(2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
SMILESCC(C)[C@@H](CO)NCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H26N2O3S/c1-10(2)12(9-15)13-7-11-5-4-6-14(8-11)18(3,16)17/h10-13,15H,4-9H2,1-3H3/t11?,12-/m1/s1
InChIKeyWGWIBFLTCWSYQW-PIJUOVFKSA-N
MW278.42 g/mol
LogP0.26
Rot. Bonds6

About (2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol

(2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol (PubChem CID 79611765) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
PubChem CID79611765
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name(2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
SMILESCC(C)[C@@H](CO)NCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H26N2O3S/c1-10(2)12(9-15)13-7-11-5-4-6-14(8-11)18(3,16)17/h10-13,15H,4-9H2,1-3H3/t11?,12-/m1/s1
InChIKeyWGWIBFLTCWSYQW-PIJUOVFKSA-N
XLogP0.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propane-1,3-diol
CID 79609730
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 79609766
(2S)-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 83194002
1-cyclopentyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79609473
3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
CID 79613327
1-methylsulfinyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine
CID 113486455
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119961049
3-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]butan-1-ol
CID 115137561
1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine
CID 79622216
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
7-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]octan-1-amine
CID 107814961
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol (CID 79611765) is (2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol is CC(C)[C@@H](CO)NCC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of (2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol?
The InChIKey is WGWIBFLTCWSYQW-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-10(2)12(9-15)13-7-11-5-4-6-14(8-11)18(3,16)17/h10-13,15H,4-9H2,1-3H3/t11?,12-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol?
(2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol has a molecular weight of 278.42 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol is sourced from PubChem (CID 79611765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).