2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate

C12H25NO3S — CID 71500530

IUPAC2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate
SMILESCC(C)CN1CCC(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO3S/c1-11(2)10-13-7-4-12(5-8-13)6-9-16-17(3,14)15/h11-12H,4-10H2,1-3H3
InChIKeyVUBLXHZAAZIEOS-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.72
Rot. Bonds6

About 2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate

2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate (PubChem CID 71500530) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate
PubChem CID71500530
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate
SMILESCC(C)CN1CCC(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO3S/c1-11(2)10-13-7-4-12(5-8-13)6-9-16-17(3,14)15/h11-12H,4-10H2,1-3H3
InChIKeyVUBLXHZAAZIEOS-UHFFFAOYSA-N
XLogP1.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.72
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

CID 171359036
CID 171359036
CID 58234391
CID 58234391
CID 71500531
CID 71500531
CID 163646045
CID 163646045
CID 20622563
CID 20622563
CID 52992872
CID 52992872
CID 53867908
CID 53867908
CID 57454562
CID 57454562
CID 57580422
CID 57580422
CID 57672012
CID 57672012
CID 57810156
CID 57810156
CID 58057077
CID 58057077

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate (CID 71500530) is 2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate is CC(C)CN1CCC(CCOS(C)(=O)=O)CC1.
What is the InChIKey of 2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate?
The InChIKey is VUBLXHZAAZIEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-11(2)10-13-7-4-12(5-8-13)6-9-16-17(3,14)15/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate?
2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate has a molecular weight of 263.40 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropyl)piperidin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 71500530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).