tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate

C12H24N2O2S — CID 82380097

IUPACtert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate
SMILESCSCC[C@H]1C(N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O2S/c1-12(2,3)16-11(15)14-7-5-9(13)10(14)6-8-17-4/h9-10H,5-8,13H2,1-4H3/t9?,10-/m0/s1
InChIKeyQDKHPBOZJPZPRE-AXDSSHIGSA-N
MW260.40 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate (PubChem CID 82380097) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate
PubChem CID82380097
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Nametert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate
SMILESCSCC[C@H]1C(N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O2S/c1-12(2,3)16-11(15)14-7-5-9(13)10(14)6-8-17-4/h9-10H,5-8,13H2,1-4H3/t9?,10-/m0/s1
InChIKeyQDKHPBOZJPZPRE-AXDSSHIGSA-N
XLogP2.08
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,3R)-3-amino-2-[2-(dimethylamino)ethyl]piperidine-1-carboxylate
CID 82379100
tert-butyl 3-amino-2-(fluoromethyl)piperidine-1-carboxylate
CID 155895330
tert-butyl 2-(2-aminoethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 83487199
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 82381493
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl 3-amino-2-cyclobutylpyrrolidine-1-carboxylate
CID 84800571
tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate
CID 131021142
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054
tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate
CID 114452021

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate (CID 82380097) is tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate is CSCC[C@H]1C(N)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate?
The InChIKey is QDKHPBOZJPZPRE-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-12(2,3)16-11(15)14-7-5-9(13)10(14)6-8-17-4/h9-10H,5-8,13H2,1-4H3/t9?,10-/m0/s1.
What are the key properties of tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate has a molecular weight of 260.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 82380097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).