tert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate

C13H25NO4S — CID 158519148

IUPACtert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCC1CCCCN1S(C)(=O)=O
InChIInChI=1S/C13H25NO4S/c1-13(2,3)18-12(15)9-8-11-7-5-6-10-14(11)19(4,16)17/h11H,5-10H2,1-4H3
InChIKeyHLZQZVQFHLMAKW-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.92
Rot. Bonds4

About tert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate

tert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate (PubChem CID 158519148) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is tert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate
PubChem CID158519148
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Nametert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCC1CCCCN1S(C)(=O)=O
InChIInChI=1S/C13H25NO4S/c1-13(2,3)18-12(15)9-8-11-7-5-6-10-14(11)19(4,16)17/h11H,5-10H2,1-4H3
InChIKeyHLZQZVQFHLMAKW-UHFFFAOYSA-N
XLogP1.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate (CID 158519148) is tert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate is CC(C)(C)OC(=O)CCC1CCCCN1S(C)(=O)=O.
What is the InChIKey of tert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate?
The InChIKey is HLZQZVQFHLMAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-13(2,3)18-12(15)9-8-11-7-5-6-10-14(11)19(4,16)17/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate?
tert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate has a molecular weight of 291.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methylsulfonylpiperidin-2-yl)propanoate is sourced from PubChem (CID 158519148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).