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

C12H21NO4S — CID 10516543

IUPACtert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO4S/c1-8(15)18-10-5-9(7-14)13(6-10)11(16)17-12(2,3)4/h9-10,14H,5-7H2,1-4H3/t9-,10-/m0/s1
InChIKeyCZIBLNJSWPMUGC-UWVGGRQHSA-N
MW275.37 g/mol
LogP1.64
Rot. Bonds2

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

tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 10516543) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID10516543
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Nametert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO4S/c1-8(15)18-10-5-9(7-14)13(6-10)11(16)17-12(2,3)4/h9-10,14H,5-7H2,1-4H3/t9-,10-/m0/s1
InChIKeyCZIBLNJSWPMUGC-UWVGGRQHSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10826265
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 (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
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 (2S,4R)-2-(hydroxymethyl)-4-propylpyrrolidine-1-carboxylate
CID 11085987
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 10516543) is tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(=O)S[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is CZIBLNJSWPMUGC-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-8(15)18-10-5-9(7-14)13(6-10)11(16)17-12(2,3)4/h9-10,14H,5-7H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10516543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).