tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate

C17H26N2O4S — CID 97172528

IUPACtert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CS(=O)(=O)Cc2ccccn2)C1
InChIInChI=1S/C17H26N2O4S/c1-17(2,3)23-16(20)19-10-6-7-14(11-19)12-24(21,22)13-15-8-4-5-9-18-15/h4-5,8-9,14H,6-7,10-13H2,1-3H3/t14-/m0/s1
InChIKeyIGPBXYFMIAVQRX-AWEZNQCLSA-N
MW354.47 g/mol
LogP2.64
Rot. Bonds4

About tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate

tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate (PubChem CID 97172528) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate
PubChem CID97172528
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Nametert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CS(=O)(=O)Cc2ccccn2)C1
InChIInChI=1S/C17H26N2O4S/c1-17(2,3)23-16(20)19-10-6-7-14(11-19)12-24(21,22)13-15-8-4-5-9-18-15/h4-5,8-9,14H,6-7,10-13H2,1-3H3/t14-/m0/s1
InChIKeyIGPBXYFMIAVQRX-AWEZNQCLSA-N
XLogP2.64
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 86331864
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-(3-pyridin-2-yloxypropyl)piperidine-1-carboxylate
CID 71631003
tert-butyl 3-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]piperidine-1-carboxylate
CID 55441174
tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 97176149
tert-butyl 3-[[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 110968078
tert-butyl (3R)-3-[[(1R)-1-pyridin-2-ylethoxy]methyl]piperidine-1-carboxylate
CID 97175876
tert-butyl (3R)-3-[2-(2-oxo-2-pyridin-2-ylethoxy)ethyl]piperidine-1-carboxylate
CID 97172184
tert-butyl (3S)-3-(2-pyrimidin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172143
tert-butyl 3-[(1-pyridin-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 71633609
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate (CID 97172528) is tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CS(=O)(=O)Cc2ccccn2)C1.
What is the InChIKey of tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate?
The InChIKey is IGPBXYFMIAVQRX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-17(2,3)23-16(20)19-10-6-7-14(11-19)12-24(21,22)13-15-8-4-5-9-18-15/h4-5,8-9,14H,6-7,10-13H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate has a molecular weight of 354.47 g/mol, XLogP of 2.64, 4 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-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 97172528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).