tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate

C10H19NO2S — CID 23184250

IUPACtert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS)C1
InChIInChI=1S/C10H19NO2S/c1-10(2,3)13-9(12)11-5-4-8(6-11)7-14/h8,14H,4-7H2,1-3H3
InChIKeyDIWNPKSWGAEEQS-UHFFFAOYSA-N
MW217.33 g/mol
LogP2.17
Rot. Bonds1

About tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 23184250) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID23184250
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Nametert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS)C1
InChIInChI=1S/C10H19NO2S/c1-10(2,3)13-9(12)11-5-4-8(6-11)7-14/h8,14H,4-7H2,1-3H3
InChIKeyDIWNPKSWGAEEQS-UHFFFAOYSA-N
XLogP2.17
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate (CID 23184250) is tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS)C1.
What is the InChIKey of tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is DIWNPKSWGAEEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-10(2,3)13-9(12)11-5-4-8(6-11)7-14/h8,14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 217.33 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 23184250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).