(S)-tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate

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Basic information

CAS: 913979-70-1
Standard SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)C(F)(F)F
InChIKey: OPXZYCVUEJSXKH-ZETCQYMHSA-N
Molecular formula: C11H16F3NO3
Average molar mass: 267.24 g/mol
Monoisotopic mass: 267.10822786

Names & identifiers

Preferred name: (S)-tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate
IUPAC: tert-butyl (2S)-2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate
English name: (S)-tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate
Molecular formula: C11H16F3NO3
Molecular weight: 267.25

Names & synonyms

913979-70-1(S)-tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylateTERT-BUTYL (2S)-2-(2,2,2-TRIFLUOROACETYL)PYRROLIDINE-1-CARBOXYLATEMFCD22570647SCHEMBL8248514DTXSID50727775OPXZYCVUEJSXKH-ZETCQYMHSA-N(S)-tert-Butyl2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylateAKOS016014521BS-17977SY505643DB-290309

Show more names

tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate1-Pyrrolidinecarboxylic acid, 2-(2,2,2-trifluoroacetyl)-, 1,1-dimethylethyl ester, (2S)-

CS-0154726D82644(S)-1-Boc-2-(2,2,2-trifluoroacetyl)pyrrolidine(S)-1-(1-Boc-pyrrolidin-2-yl)-2,2,2-trifluoroethanonetert-Butyl (2S)-2-(trifluoroacetyl)pyrrolidine-1-carboxylatetert-butyl (S)-2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate(S)-TERT-BUTYL 2-(2,2,2-TRIFLUOROACETYL)PYRROLIDINE-1-CARBOXYLATE (MIXTURE WITH ITS HYDRATE)

Database identifiers

CAS: 913979-70-1
PubChem CID: 57726631
DTXSID: DTXSID50727775
Nikkaji: J2.614.773E

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 46.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 346

Physicochemical properties

Boiling point: 280.7 · 280.7±40.0 °C(Predicted)
Density: 1.245 · 1.245±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -4.98 · -4.98±0.40(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362

Chemistry & industry

Upstream & downstream products

Upstream raw materials

1-Pyrrolidinecarboxylic acid, 2-[2,2,2-trifluoro-1-[(trimethylsilyl)oxy]ethyl]-, 1,1-dimethylethyl ester, (2S)-(S)-tert-butyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate

Related reactions

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Compound notes

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