tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate

C11H21NO3S — CID 66564506

IUPACtert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](SCCO)C1
InChIInChI=1S/C11H21NO3S/c1-11(2,3)15-10(14)12-5-4-9(8-12)16-7-6-13/h9,13H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyVGGJFNNNWMSUNG-SECBINFHSA-N
MW247.36 g/mol
LogP1.72
Rot. Bonds3

About tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate (PubChem CID 66564506) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate
PubChem CID66564506
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Nametert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](SCCO)C1
InChIInChI=1S/C11H21NO3S/c1-11(2,3)15-10(14)12-5-4-9(8-12)16-7-6-13/h9,13H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyVGGJFNNNWMSUNG-SECBINFHSA-N
XLogP1.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564533
tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate
CID 167122258
tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane
CID 142541319
tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
CID 59560788
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate
CID 130835342
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
CID 35549272
tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate
CID 125449059

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate (CID 66564506) is tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](SCCO)C1.
What is the InChIKey of tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate?
The InChIKey is VGGJFNNNWMSUNG-SECBINFHSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-11(2,3)15-10(14)12-5-4-9(8-12)16-7-6-13/h9,13H,4-8H2,1-3H3/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate has a molecular weight of 247.36 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66564506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).