1-methylsulfonylpiperidine-3-carboxylate

C7H12NO4S- — CID 3623811

IUPAC1-methylsulfonylpiperidine-3-carboxylate
SMILESCS(=O)(=O)N1CCCC(C(=O)[O-])C1
InChIInChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/p-1
InChIKeyJYNPFTCJJVIWTD-UHFFFAOYSA-M
MW206.24 g/mol
LogP-1.59
Rot. Bonds2

About 1-methylsulfonylpiperidine-3-carboxylate

1-methylsulfonylpiperidine-3-carboxylate (PubChem CID 3623811) has the molecular formula C7H12NO4S- and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-methylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name1-methylsulfonylpiperidine-3-carboxylate
PubChem CID3623811
Molecular FormulaC7H12NO4S-
Molecular Weight206.24 g/mol
Exact Mass206.05
IUPAC Name1-methylsulfonylpiperidine-3-carboxylate
SMILESCS(=O)(=O)N1CCCC(C(=O)[O-])C1
InChIInChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/p-1
InChIKeyJYNPFTCJJVIWTD-UHFFFAOYSA-M
XLogP-1.59
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylpiperidine-3-carboxylate?
The IUPAC name of 1-methylsulfonylpiperidine-3-carboxylate (CID 3623811) is 1-methylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for 1-methylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for 1-methylsulfonylpiperidine-3-carboxylate is CS(=O)(=O)N1CCCC(C(=O)[O-])C1.
What is the InChIKey of 1-methylsulfonylpiperidine-3-carboxylate?
The InChIKey is JYNPFTCJJVIWTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/p-1.
What are the key properties of 1-methylsulfonylpiperidine-3-carboxylate?
1-methylsulfonylpiperidine-3-carboxylate has a molecular weight of 206.24 g/mol, XLogP of -1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3623811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).