tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate

C13H20F3NO3 — CID 177311829

IUPACtert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)CC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-11(2,3)20-10(19)17-7-5-6-12(17,4)9(18)8-13(14,15)16/h5-8H2,1-4H3/t12-/m0/s1
InChIKeyHEPFXBIFSVITRN-LBPRGKRZSA-N
MW295.30 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate (PubChem CID 177311829) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate
PubChem CID177311829
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Nametert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)CC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-11(2,3)20-10(19)17-7-5-6-12(17,4)9(18)8-13(14,15)16/h5-8H2,1-4H3/t12-/m0/s1
InChIKeyHEPFXBIFSVITRN-LBPRGKRZSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylate
CID 27281685
tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 155007259
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl 2,2-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 25155771
tert-butyl 2-(aminomethyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 119030894
tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 143508321
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22556536
tert-butyl 2-amino-2-methylpiperidine-1-carboxylate
CID 69118170
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate (CID 177311829) is tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)CC(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate?
The InChIKey is HEPFXBIFSVITRN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-11(2,3)20-10(19)17-7-5-6-12(17,4)9(18)8-13(14,15)16/h5-8H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177311829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).