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

C15H29NO3S — CID 71500532

IUPAC2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C15H29NO3S/c1-20(17,18)19-12-9-14-7-10-16(11-8-14)13-15-5-3-2-4-6-15/h14-15H,2-13H2,1H3
InChIKeyAWRNCTYITWTIJU-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.64
Rot. Bonds6

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

2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate (PubChem CID 71500532) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate
PubChem CID71500532
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Name2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C15H29NO3S/c1-20(17,18)19-12-9-14-7-10-16(11-8-14)13-15-5-3-2-4-6-15/h14-15H,2-13H2,1H3
InChIKeyAWRNCTYITWTIJU-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.64
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 2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate (CID 71500532) is 2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1CCN(CC2CCCCC2)CC1.
What is the InChIKey of 2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate?
The InChIKey is AWRNCTYITWTIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-20(17,18)19-12-9-14-7-10-16(11-8-14)13-15-5-3-2-4-6-15/h14-15H,2-13H2,1H3.
What are the key properties of 2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate?
2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate has a molecular weight of 303.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 71500532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).