tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate

C16H21NO3S — CID 54255265

IUPACtert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](SC(=O)c2ccccc2)C1
InChIInChI=1S/C16H21NO3S/c1-16(2,3)20-15(19)17-10-9-13(11-17)21-14(18)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyQZOXVLRTRGHODS-ZDUSSCGKSA-N
MW307.41 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate

tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate (PubChem CID 54255265) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
PubChem CID54255265
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Nametert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](SC(=O)c2ccccc2)C1
InChIInChI=1S/C16H21NO3S/c1-16(2,3)20-15(19)17-10-9-13(11-17)21-14(18)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyQZOXVLRTRGHODS-ZDUSSCGKSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
CID 59560788
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 11558996
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 3-(1-benzoyloxypiperidin-4-yl)oxyazetidine-1-carboxylate
CID 167218126
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate (CID 54255265) is tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](SC(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is QZOXVLRTRGHODS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-16(2,3)20-15(19)17-10-9-13(11-17)21-14(18)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate?
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 307.41 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 54255265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).