methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate

C13H18N2O4S — CID 114599507

IUPACmethyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncccc2S(C)(=O)=O)CC1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)10-5-8-15(9-6-10)12-11(20(2,17)18)4-3-7-14-12/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyAMCLQKSMRWZYCU-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.87
Rot. Bonds3

About methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate

methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 114599507) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate
PubChem CID114599507
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncccc2S(C)(=O)=O)CC1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)10-5-8-15(9-6-10)12-11(20(2,17)18)4-3-7-14-12/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyAMCLQKSMRWZYCU-UHFFFAOYSA-N
XLogP0.87
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate (CID 114599507) is methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate is COC(=O)C1CCN(c2ncccc2S(C)(=O)=O)CC1.
What is the InChIKey of methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate?
The InChIKey is AMCLQKSMRWZYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-13(16)10-5-8-15(9-6-10)12-11(20(2,17)18)4-3-7-14-12/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate?
methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 114599507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).