tert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate

C11H21NO3S — CID 126847600

IUPACtert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate
SMILESCCS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C11H21NO3S/c1-5-16-9-7-12(6-8(9)13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKeyKEJMARSLUMYEDJ-RKDXNWHRSA-N
MW247.36 g/mol
LogP1.72
Rot. Bonds2

About tert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 126847600) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate
PubChem CID126847600
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Nametert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate
SMILESCCS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C11H21NO3S/c1-5-16-9-7-12(6-8(9)13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKeyKEJMARSLUMYEDJ-RKDXNWHRSA-N
XLogP1.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate (CID 126847600) is tert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate is CCS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O.
What is the InChIKey of tert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is KEJMARSLUMYEDJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-5-16-9-7-12(6-8(9)13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 247.36 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-ethylsulfanyl-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 126847600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).