tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate

C18H27NO4S — CID 10594241

IUPACtert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate
SMILESC[C@H]1CCC[C@H](CS(=O)(=O)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4S/c1-14-9-8-10-15(19(14)17(20)23-18(2,3)4)13-24(21,22)16-11-6-5-7-12-16/h5-7,11-12,14-15H,8-10,13H2,1-4H3/t14-,15+/m0/s1
InChIKeyDWIGIUUWFVJLJT-LSDHHAIUSA-N
MW353.48 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate

tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate (PubChem CID 10594241) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate
PubChem CID10594241
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Nametert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate
SMILESC[C@H]1CCC[C@H](CS(=O)(=O)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4S/c1-14-9-8-10-15(19(14)17(20)23-18(2,3)4)13-24(21,22)16-11-6-5-7-12-16/h5-7,11-12,14-15H,8-10,13H2,1-4H3/t14-,15+/m0/s1
InChIKeyDWIGIUUWFVJLJT-LSDHHAIUSA-N
XLogP3.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate (CID 10594241) is tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate is C[C@H]1CCC[C@H](CS(=O)(=O)c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate?
The InChIKey is DWIGIUUWFVJLJT-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-14-9-8-10-15(19(14)17(20)23-18(2,3)4)13-24(21,22)16-11-6-5-7-12-16/h5-7,11-12,14-15H,8-10,13H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate?
tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate has a molecular weight of 353.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 10594241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).