(2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate

C9H12F3NO3 — CID 90699239

IUPAC(2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate
SMILESCC1(C)CN[C@H](C(=O)OC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c1-8(2)3-5(13-4-8)6(14)16-7(15)9(10,11)12/h5,13H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyBKZBPSURTSEKBZ-YFKPBYRVSA-N
MW239.19 g/mol
LogP1.01
Rot. Bonds1

About (2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate

(2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate (PubChem CID 90699239) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate
PubChem CID90699239
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate
SMILESCC1(C)CN[C@H](C(=O)OC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c1-8(2)3-5(13-4-8)6(14)16-7(15)9(10,11)12/h5,13H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyBKZBPSURTSEKBZ-YFKPBYRVSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 45082563
Leucine-proline anhydride
CID 57275499
Ethyl 3,3-difluoropyrrolidine-2-carboxylate hydrochloride
CID 137698821
D-Proline, 4,4-difluoro-, methyl ester
CID 59254339
(S)-Methyl 4,4-difluoropyrrolidine-2-carboxylate hydrochloride
CID 72207956
Methyl 4,4-difluoro-2-methylpyrrolidine-2-carboxylate hydrochloride
CID 137996188
Ethyl 3,3-difluoropyrrolidine-2-carboxylate
CID 10103741
(S)-4,4-Difluoro-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 69540114
ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 66771236
Methyl 4,4-dimethylpyrrolidine-2-carboxylate hydrochloride
CID 22235310
tert-butyl (2R,4R)-4-fluoropyrrolidine-2-carboxylate
CID 124585642
Methyl 1,1-difluoro-5-azaspiro(2.4)heptane-4-carboxylate hydrochloride
CID 138040248

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate (CID 90699239) is (2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate is CC1(C)CN[C@H](C(=O)OC(=O)C(F)(F)F)C1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate?
The InChIKey is BKZBPSURTSEKBZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-8(2)3-5(13-4-8)6(14)16-7(15)9(10,11)12/h5,13H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate?
(2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate has a molecular weight of 239.19 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-4,4-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 90699239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).