tert-butyl 3-sulfanylpyrrolidine-1-carboxylate

C9H17NO2S — CID 13324658

IUPACtert-butyl 3-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S)C1
InChIInChI=1S/C9H17NO2S/c1-9(2,3)12-8(11)10-5-4-7(13)6-10/h7,13H,4-6H2,1-3H3
InChIKeyQZVCJLUVFPPQLX-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.93
Rot. Bonds

About tert-butyl 3-sulfanylpyrrolidine-1-carboxylate

tert-butyl 3-sulfanylpyrrolidine-1-carboxylate (PubChem CID 13324658) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is tert-butyl 3-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-sulfanylpyrrolidine-1-carboxylate
PubChem CID13324658
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Nametert-butyl 3-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S)C1
InChIInChI=1S/C9H17NO2S/c1-9(2,3)12-8(11)10-5-4-7(13)6-10/h7,13H,4-6H2,1-3H3
InChIKeyQZVCJLUVFPPQLX-UHFFFAOYSA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-Boc-pyrrolidine
CID 643455
Tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23184250
tert-Butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate
CID 60068805
tert-butyl N-methyl-N-(2-sulfanylethyl)carbamate
CID 91620366
Sodium 1-((tert-butoxy)carbonyl)pyrrolidine-3-sulfinate
CID 137949060
sodium (3R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-sulfinate
CID 163409851
CID 58371794
CID 58371794
Tert-butyl pyrrolidin-5-ide-1-carboxylate;ZINC
CID 134963293
Tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate
CID 123480779
Tert-butyl 3-fluoro-3-methanethioylpyrrolidine-1-carboxylate
CID 167509275
Tert-butyl 2-thioxo-1-pyrrolidinecarboxylate
CID 851095
N-t-butoxycarbonyl-2-lithiopyrrolidine
CID 12183842

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-sulfanylpyrrolidine-1-carboxylate (CID 13324658) is tert-butyl 3-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S)C1.
What is the InChIKey of tert-butyl 3-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is QZVCJLUVFPPQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(2,3)12-8(11)10-5-4-7(13)6-10/h7,13H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-sulfanylpyrrolidine-1-carboxylate?
tert-butyl 3-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 203.31 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 13324658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).