methyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate

C12H21NO5S — CID 55136631

IUPACmethyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)CC2CCCO2)CC1
InChIInChI=1S/C12H21NO5S/c1-17-12(14)10-4-6-13(7-5-10)19(15,16)9-11-3-2-8-18-11/h10-11H,2-9H2,1H3
InChIKeyCYTVVJSCLNAAMN-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.38
Rot. Bonds4

About methyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate

methyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate (PubChem CID 55136631) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate
PubChem CID55136631
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Namemethyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)CC2CCCO2)CC1
InChIInChI=1S/C12H21NO5S/c1-17-12(14)10-4-6-13(7-5-10)19(15,16)9-11-3-2-8-18-11/h10-11H,2-9H2,1H3
InChIKeyCYTVVJSCLNAAMN-UHFFFAOYSA-N
XLogP0.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate (CID 55136631) is methyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)CC2CCCO2)CC1.
What is the InChIKey of methyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate?
The InChIKey is CYTVVJSCLNAAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-17-12(14)10-4-6-13(7-5-10)19(15,16)9-11-3-2-8-18-11/h10-11H,2-9H2,1H3.
What are the key properties of methyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate?
methyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 55136631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).