tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate

C16H23NO3S — CID 134839358

IUPACtert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CS(=O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-16(2,3)20-15(18)17-11-7-8-13(17)12-21(19)14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-,21?/m0/s1
InChIKeyHFGHSRUFRFWNFG-JRTLGTJJSA-N
MW309.43 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate (PubChem CID 134839358) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate
PubChem CID134839358
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nametert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CS(=O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-16(2,3)20-15(18)17-11-7-8-13(17)12-21(19)14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-,21?/m0/s1
InChIKeyHFGHSRUFRFWNFG-JRTLGTJJSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-(phenylthio)piperidine-1-carboxylate
CID 10589836
Tert-butyl 4-(phenylsulfonyl)piperidine-1-carboxylate
CID 11067343
tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979798
tert-butyl (4S)-4-[(S)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979799
Tert-butyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylpyrrolidine-1-carboxylate
CID 163297752
Ethyl 2-((phenylsulfonyl)methyl)pyrrolidine-1-carboxylate
CID 71805871
7-tert-Butoxycarbonyl-2-p-tolylsulfonyl-7-azabicyclo[2.2.1]-hepta-2-ene
CID 14936170
tert-Butyl 4-(2-(phenylsulfonyl)ethyl)piperidine-1-carboxylate
CID 23557498
Tert-butyl 3-(phenylimino-lambda6-sulfanyl)azetidine-1-carboxylate
CID 162396752
tert-Butyl 4-((4-fluorophenyl)thio)piperidine-1-carboxylate
CID 10881491
tert-Butyl 4-((4-fluorophenyl)sulfonyl)piperidine-1-carboxylate
CID 11024351
Tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate
CID 11695564

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate (CID 134839358) is tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CS(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is HFGHSRUFRFWNFG-JRTLGTJJSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2,3)20-15(18)17-11-7-8-13(17)12-21(19)14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-,21?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134839358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).