tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate

C10H19NO3S — CID 51358557

IUPACtert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)C[C@H]1CO
InChIInChI=1S/C10H19NO3S/c1-10(2,3)14-9(13)11-5-8(15)4-7(11)6-12/h7-8,12,15H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyLTYMEPZYIHVHBG-YUMQZZPRSA-N
MW233.33 g/mol
LogP1.29
Rot. Bonds1

About tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 51358557) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID51358557
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)C[C@H]1CO
InChIInChI=1S/C10H19NO3S/c1-10(2,3)14-9(13)11-5-8(15)4-7(11)6-12/h7-8,12,15H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyLTYMEPZYIHVHBG-YUMQZZPRSA-N
XLogP1.29
TPSA49.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl 2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 52911109
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 53484855
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11425669
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11129340
tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 69333213
tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10549579
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-propylpyrrolidine-1-carboxylate
CID 11085987
tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10516543
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867
tert-butyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10826265

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate (CID 51358557) is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](S)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is LTYMEPZYIHVHBG-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-10(2,3)14-9(13)11-5-8(15)4-7(11)6-12/h7-8,12,15H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 233.33 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 51358557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).