tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate

C16H24N2O4S — CID 97172498

IUPACtert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CS(=O)(=O)c2ccncc2)C1
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)22-15(19)18-10-4-5-13(11-18)12-23(20,21)14-6-8-17-9-7-14/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m0/s1
InChIKeyJOTMRHBYCZMFOD-ZDUSSCGKSA-N
MW340.44 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate

tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate (PubChem CID 97172498) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
PubChem CID97172498
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Nametert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CS(=O)(=O)c2ccncc2)C1
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)22-15(19)18-10-4-5-13(11-18)12-23(20,21)14-6-8-17-9-7-14/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m0/s1
InChIKeyJOTMRHBYCZMFOD-ZDUSSCGKSA-N
XLogP2.50
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 97176149
tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 166001439
tert-butyl 3-(pyridin-4-ylsulfanylmethyl)piperidine-1-carboxylate
CID 71302837
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71302626
tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate
CID 71302834
tert-butyl (3S)-3-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172646
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate
CID 97172528
tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate (CID 97172498) is tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CS(=O)(=O)c2ccncc2)C1.
What is the InChIKey of tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate?
The InChIKey is JOTMRHBYCZMFOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-16(2,3)22-15(19)18-10-4-5-13(11-18)12-23(20,21)14-6-8-17-9-7-14/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate has a molecular weight of 340.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 97172498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).