3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate

C12H25NO3S — CID 57454562

IUPAC3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate
SMILESCC(C)N1CCC(CCCOS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO3S/c1-11(2)13-8-6-12(7-9-13)5-4-10-16-17(3,14)15/h11-12H,4-10H2,1-3H3
InChIKeyRSJDKSAUQATFND-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.86
Rot. Bonds6

About 3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate

3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate (PubChem CID 57454562) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate
PubChem CID57454562
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate
SMILESCC(C)N1CCC(CCCOS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO3S/c1-11(2)13-8-6-12(7-9-13)5-4-10-16-17(3,14)15/h11-12H,4-10H2,1-3H3
InChIKeyRSJDKSAUQATFND-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate?
The IUPAC name of 3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate (CID 57454562) is 3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate.
What is the SMILES notation for 3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate?
The canonical SMILES for 3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate is CC(C)N1CCC(CCCOS(C)(=O)=O)CC1.
What is the InChIKey of 3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate?
The InChIKey is RSJDKSAUQATFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-11(2)13-8-6-12(7-9-13)5-4-10-16-17(3,14)15/h11-12H,4-10H2,1-3H3.
What are the key properties of 3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate?
3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate has a molecular weight of 263.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylpiperidin-4-yl)propyl methanesulfonate is sourced from PubChem (CID 57454562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).