tert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate

C12H23NO3S — CID 126847609

IUPACtert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)S[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C12H23NO3S/c1-8(2)17-10-7-13(6-9(10)14)11(15)16-12(3,4)5/h8-10,14H,6-7H2,1-5H3/t9-,10-/m1/s1
InChIKeyPIQONZJPPMWUDS-NXEZZACHSA-N
MW261.39 g/mol
LogP2.11
Rot. Bonds2

About tert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate (PubChem CID 126847609) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate
PubChem CID126847609
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nametert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)S[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C12H23NO3S/c1-8(2)17-10-7-13(6-9(10)14)11(15)16-12(3,4)5/h8-10,14H,6-7H2,1-5H3/t9-,10-/m1/s1
InChIKeyPIQONZJPPMWUDS-NXEZZACHSA-N
XLogP2.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.11
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-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate (CID 126847609) is tert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate is CC(C)S[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O.
What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is PIQONZJPPMWUDS-NXEZZACHSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-8(2)17-10-7-13(6-9(10)14)11(15)16-12(3,4)5/h8-10,14H,6-7H2,1-5H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 261.39 g/mol, XLogP of 2.11, 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-hydroxy-4-propan-2-ylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 126847609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).