[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate

C11H23NO3S — CID 174916888

IUPAC[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate
SMILESCC(C)CN1CCC[C@H](COS(C)(=O)=O)C1
InChIInChI=1S/C11H23NO3S/c1-10(2)7-12-6-4-5-11(8-12)9-15-16(3,13)14/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyHSIDOSIPJYZKGL-NSHDSACASA-N
MW249.38 g/mol
LogP1.33
Rot. Bonds5

About [(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate

[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate (PubChem CID 174916888) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is [(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate
PubChem CID174916888
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate
SMILESCC(C)CN1CCC[C@H](COS(C)(=O)=O)C1
InChIInChI=1S/C11H23NO3S/c1-10(2)7-12-6-4-5-11(8-12)9-15-16(3,13)14/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyHSIDOSIPJYZKGL-NSHDSACASA-N
XLogP1.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.33
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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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate (CID 174916888) is [(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate is CC(C)CN1CCC[C@H](COS(C)(=O)=O)C1.
What is the InChIKey of [(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate?
The InChIKey is HSIDOSIPJYZKGL-NSHDSACASA-N. The full InChI is InChI=1S/C11H23NO3S/c1-10(2)7-12-6-4-5-11(8-12)9-15-16(3,13)14/h10-11H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of [(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate?
[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate has a molecular weight of 249.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 174916888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).