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

C11H21NO5S — CID 146477584

IUPACtert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S(C)(=O)=O)C[C@H]1CO
InChIInChI=1S/C11H21NO5S/c1-11(2,3)17-10(14)12-6-9(18(4,15)16)5-8(12)7-13/h8-9,13H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyCKRKOWFWWLMWCJ-IUCAKERBSA-N
MW279.36 g/mol
LogP0.40
Rot. Bonds2

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

tert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate (PubChem CID 146477584) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate
PubChem CID146477584
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S(C)(=O)=O)C[C@H]1CO
InChIInChI=1S/C11H21NO5S/c1-11(2,3)17-10(14)12-6-9(18(4,15)16)5-8(12)7-13/h8-9,13H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyCKRKOWFWWLMWCJ-IUCAKERBSA-N
XLogP0.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate (CID 146477584) is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](S(C)(=O)=O)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate?
The InChIKey is CKRKOWFWWLMWCJ-IUCAKERBSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-11(2,3)17-10(14)12-6-9(18(4,15)16)5-8(12)7-13/h8-9,13H,5-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 0.40, 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)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 146477584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).