[(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate

C11H23NO3S — CID 164945767

IUPAC[(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate
SMILESCC(C)(C)N1CCC[C@H](COS(C)(=O)=O)C1
InChIInChI=1S/C11H23NO3S/c1-11(2,3)12-7-5-6-10(8-12)9-15-16(4,13)14/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyCKIMKNOTYXLORV-JTQLQIEISA-N
MW249.38 g/mol
LogP1.47
Rot. Bonds3

About [(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate

[(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate (PubChem CID 164945767) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is [(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate
PubChem CID164945767
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name[(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate
SMILESCC(C)(C)N1CCC[C@H](COS(C)(=O)=O)C1
InChIInChI=1S/C11H23NO3S/c1-11(2,3)12-7-5-6-10(8-12)9-15-16(4,13)14/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyCKIMKNOTYXLORV-JTQLQIEISA-N
XLogP1.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
(3R)-1-tert-butyl-3-propylpiperidine
CID 171581901
1-tert-butyl-3-methylsulfonylpiperidine
CID 59640673
1-tert-butyl-3-(2-methylpropyl)piperidine
CID 170069578
[(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate
CID 139524998
1-tert-butyl-4-[[(3R)-1-tert-butylpiperidin-3-yl]methyl]piperazine
CID 156550929
(1-tert-butylazepan-3-yl)methanamine
CID 84659780
[(2R)-1-methylpyrrolidin-2-yl]methyl methanesulfonate
CID 58483914
1-tert-butyl-3-(2,3,3-trimethylbutyl)piperidine
CID 176842011
[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate
CID 87320907
[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 18661066
ethane;(1-ethylpiperidin-3-yl)methyl sulfamate
CID 169177383

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate (CID 164945767) is [(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate is CC(C)(C)N1CCC[C@H](COS(C)(=O)=O)C1.
What is the InChIKey of [(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate?
The InChIKey is CKIMKNOTYXLORV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H23NO3S/c1-11(2,3)12-7-5-6-10(8-12)9-15-16(4,13)14/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of [(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate?
[(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate has a molecular weight of 249.38 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 164945767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).