tert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate

C16H21NO3S — CID 102081099

IUPACtert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Sc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-16(2,3)20-15(19)17-11-7-10-13(17)14(18)21-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3
InChIKeyCJTYSGDVMPFTRD-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate

tert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate (PubChem CID 102081099) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is tert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate
PubChem CID102081099
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Nametert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Sc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-16(2,3)20-15(19)17-11-7-10-13(17)14(18)21-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3
InChIKeyCJTYSGDVMPFTRD-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
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

(2S,SR)-2-[1-(tert-Butoxycarbonyl)-pyrrolidinyl]-p-tolylsulfinylmethyl ketone
CID 139056761
2-Oxo-3-phenylsulfanyl-piperidine-1-carboxylic acid tert-butyl ester
CID 69707707
tert-butyl (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate
CID 57968575
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate
CID 87142836
Tert-butyl 3-(4-fluorophenyl)sulfanyl-3-methylpyrrolidine-1-carboxylate
CID 172221661
tert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 10851287
tert-butyl (2S)-2-(benzenesulfinylmethyl)pyrrolidine-1-carboxylate
CID 134839358
Tert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate
CID 55331416
tert-Butyl 2-(((4-fluorophenyl)thio)methyl)pyrrolidine-1-carboxylate
CID 60137902
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate
CID 71624595
Tert-butyl 3-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]pyrrolidine-1-carboxylate
CID 72114456
tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 86326586

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate (CID 102081099) is tert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Sc1ccccc1.
What is the InChIKey of tert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate?
The InChIKey is CJTYSGDVMPFTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-16(2,3)20-15(19)17-11-7-10-13(17)14(18)21-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate?
tert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate has a molecular weight of 307.41 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenylsulfanylcarbonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 102081099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).