tert-Butyl 3-(((methylsulfonyl)oxy)methyl)pyrrolidine-1-carboxylate

HCID 4183641

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Basic information

CAS: 141699-56-1
Standard SMILES: CC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)C1
InChIKey: XFRHYGNZDGDQST-UHFFFAOYSA-N
Molecular formula: C11H21NO5S
Average molar mass: 279.36 g/mol
Monoisotopic mass: 279.11404394

Names & identifiers

Preferred name: tert-Butyl 3-(((methylsulfonyl)oxy)methyl)pyrrolidine-1-carboxylate
IUPAC: tert-butyl 3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
English name: 3-METHANESULFONYLOXYMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT BUTYL ESTER
Molecular formula: C11H21NO5S
Molecular weight: 279.35

Names & synonyms

141699-56-1tert-Butyl 3-(((methylsulfonyl)oxy)methyl)pyrrolidine-1-carboxylate3-Methanesulfonyloxymethyl-pyrrolidine-1-carboxylic acid tert butyl esterTert-butyl 3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylateMFCD04038482tert-butyl 3-[(methanesulfonyloxy)methyl]pyrrolidine-1-carboxylate1-Boc-3-[(Methanesulfonyloxy)methyl]pyrrolidinetert-butyl 3-((methylsulfonyloxy)methyl)pyrrolidine-1-carboxylate1-Pyrrolidinecarboxylic acid, 3-[[(methylsulfonyl)oxy]methyl]-,1,1-dimethylethyl ester(R)-tert-Butyl 3-(((methylsulfonyl)oxy)-methyl)pyrrolidine-1-carboxylate274692-06-73-METHANESULFONYLOXYMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Show more names

3-MethanesulfonyloxyMethyl-1-Boc-pyrrolidine(1-Boc-3-pyrrolidinyl)methyl Methanesulfonate(1-(tert-Butoxycarbonyl)pyrrolidin-3-yl)methyl methanesulfonate3-Methanesulfonyloxymethyl-Pyrrolidine-1-Carboxylic acid Ter...1,1-Dimethylethyl 3-[[(methylsulfonyl)oxy]methyl]-1-pyrrolidinecarboxylate(3R)-3-(methylsulfonyloxymethyl)-1-pyrrolidinecarboxylic acid tert-butyl ester

(S)-tert-Butyl 3-(((methylsulfonyl)oxy)methyl)pyrrolidine-1-carboxylate1-Boc-3-methanesulfonyloxymethylpyrrolidinetert-Butyl 3-{[(methylsulfonyl)oxy]methyl}pyrrolidine-1-carboxylateXFRHYGNZDGDQST-UHFFFAOYSA-NSCHEMBL613606DTXSID60400426RFA69956AKOS015838339

Database identifiers

CAS: 141699-56-1
PubChem CID: 4183641
DTXSID: DTXSID60400426

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 81.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 393

Physicochemical properties

Boiling point: 404.4 · 404.4±18.0 °C(Predicted)
Density: 1.204 · 1.204±0.06 g/cm3(Predicted)
storage temp.: Store at Room Tem.
pka: -2.2 · -2.20±0.40(Predicted)
form: solid
InChI: 1S/C11H21NO5S/c1-11(2,3)17-10(13)12-6-5-9(7-12)8-16-18(4,14)15/h9H,5-8H2,1-4H3
InChIKey: XFRHYGNZDGDQST-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)C1
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: Xi,T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

Safety data

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933998090
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,T
safety_code: 45
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310