tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C11H21NO5S — CID 13008759

IUPACtert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)17-10(13)12-7-5-6-9(12)8-16-18(4,14)15/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyHNCVRGCNKZVUSU-SECBINFHSA-N
MW279.36 g/mol
LogP1.36
Rot. Bonds3

About tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 13008759) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID13008759
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Nametert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)17-10(13)12-7-5-6-9(12)8-16-18(4,14)15/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyHNCVRGCNKZVUSU-SECBINFHSA-N
XLogP1.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate
CID 22001447
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate
CID 70884119
tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057049
tert-butyl (2R)-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134993115
tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 170987946
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate
CID 174699680
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid
CID 175829504
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 13008759) is tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1COS(C)(=O)=O.
What is the InChIKey of tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is HNCVRGCNKZVUSU-SECBINFHSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-11(2,3)17-10(13)12-7-5-6-9(12)8-16-18(4,14)15/h9H,5-8H2,1-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 13008759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).