2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate

C10H16F3NO2 — CID 112698298

IUPAC2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)C1CCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO2/c1-7(2)8-3-4-14(5-8)9(15)16-6-10(11,12)13/h7-8H,3-6H2,1-2H3
InChIKeyFBVVXOFRUMAJAZ-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.66
Rot. Bonds2

About 2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate

2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 112698298) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID112698298
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)C1CCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO2/c1-7(2)8-3-4-14(5-8)9(15)16-6-10(11,12)13/h7-8H,3-6H2,1-2H3
InChIKeyFBVVXOFRUMAJAZ-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 3-(4,4,4-trifluorobutyl)pyrrolidine-1-carboxylate
CID 138971850
2-Fluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate
CID 59598969
2-Fluoroethyl 3-tert-butylpyrrolidine-1-carboxylate
CID 59614246
2,2,2-Trifluoroethyl 3-methylpyrrolidine-1-carboxylate
CID 62734498
2,2,2-Trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 70823739
2-Fluoroethyl 4-propan-2-ylpiperidine-1-carboxylate
CID 88996270
2-Fluoroethyl 3-ethylpyrrolidine-1-carboxylate
CID 89005857
tert-butyl (3S,4S)-3-(2,2-difluoroethyl)-4-methylpyrrolidine-1-carboxylate
CID 90444364
tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate
CID 90444367
2,2,2-Trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate
CID 103713692
tert-butyl (3R,4R)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate
CID 118444572
tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate
CID 118444573

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate (CID 112698298) is 2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate is CC(C)C1CCN(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is FBVVXOFRUMAJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-7(2)8-3-4-14(5-8)9(15)16-6-10(11,12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 239.24 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 112698298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).