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

C16H23NO2S — CID 10851287

IUPACtert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CSc1ccccc1
InChIInChI=1S/C16H23NO2S/c1-16(2,3)19-15(18)17-11-7-8-13(17)12-20-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-/m0/s1
InChIKeyQQDZOOAQZSKLEY-ZDUSSCGKSA-N
MW293.43 g/mol
LogP4.18
Rot. Bonds3

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

tert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 10851287) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID10851287
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Nametert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CSc1ccccc1
InChIInChI=1S/C16H23NO2S/c1-16(2,3)19-15(18)17-11-7-8-13(17)12-20-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-/m0/s1
InChIKeyQQDZOOAQZSKLEY-ZDUSSCGKSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-2-phenylsulfanyl-acetamide
CID 44337565
Tert-butyl 4-(phenylthio)piperidine-1-carboxylate
CID 10589836
Tert-butyl 4-(phenylsulfonyl)piperidine-1-carboxylate
CID 11067343
Ethyl 2-((phenylsulfonyl)methyl)pyrrolidine-1-carboxylate
CID 71805871
methyl [(S)-1-[3-(phenylthio)propionyl]-3-pyrrolidinylthio]acetate
CID 99982121
2-Oxo-3-phenylsulfanyl-piperidine-1-carboxylic acid tert-butyl ester
CID 69707707
tert-Butyl 3-(phenylthio)azetidine-1-carboxylate
CID 89768689
Methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate
CID 154716869
tert-butyl N-(2-fluoro-2-phenylsulfanylethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 21589686
tert-Butyl 4-((4-fluorophenyl)thio)piperidine-1-carboxylate
CID 10881491
Tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate
CID 11695564
4-(2-(4-Fluorophenylthio)eth-1-yl)-1-tert-butoxycarbonylpiperidine
CID 18187481

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 10851287) is tert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CSc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is QQDZOOAQZSKLEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-16(2,3)19-15(18)17-11-7-8-13(17)12-20-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 293.43 g/mol, XLogP of 4.18, 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-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10851287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).