tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate

C11H22N2O2S — CID 66564533

IUPACtert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SCCN)C1
InChIInChI=1S/C11H22N2O2S/c1-11(2,3)15-10(14)13-6-4-9(8-13)16-7-5-12/h9H,4-8,12H2,1-3H3
InChIKeyWDXSGKKGEFFQKF-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.69
Rot. Bonds3

About tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate (PubChem CID 66564533) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate
PubChem CID66564533
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Nametert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SCCN)C1
InChIInChI=1S/C11H22N2O2S/c1-11(2,3)15-10(14)13-6-4-9(8-13)16-7-5-12/h9H,4-8,12H2,1-3H3
InChIKeyWDXSGKKGEFFQKF-UHFFFAOYSA-N
XLogP1.69
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564506
tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 66564538
tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate
CID 167122258
tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
CID 59560788
tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate
CID 130835342
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane
CID 142541319
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
CID 83488042
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3R)-3-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96551831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate (CID 66564533) is tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(SCCN)C1.
What is the InChIKey of tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate?
The InChIKey is WDXSGKKGEFFQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-11(2,3)15-10(14)13-6-4-9(8-13)16-7-5-12/h9H,4-8,12H2,1-3H3.
What are the key properties of tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate has a molecular weight of 246.38 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66564533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).