tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate

C12H23NO2S — CID 130835342

IUPACtert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)SC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO2S/c1-9(2)16-10-6-7-13(8-10)11(14)15-12(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyDEMULSMAHLDLQK-UHFFFAOYSA-N
MW245.39 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate

tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate (PubChem CID 130835342) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate
PubChem CID130835342
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)SC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO2S/c1-9(2)16-10-6-7-13(8-10)11(14)15-12(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyDEMULSMAHLDLQK-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
CID 59560788
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564506
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564533
tert-butyl (3S,4R)-4-hydroxy-3-propan-2-ylpiperidine-1-carboxylate
CID 155905155
tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 177246328
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl (3R,4R)-3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 76844460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate (CID 130835342) is tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate is CC(C)SC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is DEMULSMAHLDLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9(2)16-10-6-7-13(8-10)11(14)15-12(3,4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate?
tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 245.39 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 130835342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).