tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

C10H14F3NO2 — CID 141313915

IUPACtert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1N=CCC1C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-9(2,3)16-8(15)7-6(4-5-14-7)10(11,12)13/h5-7H,4H2,1-3H3
InChIKeyWXUCZOAFTGKJBV-UHFFFAOYSA-N
MW237.22 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 141313915) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID141313915
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Nametert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1N=CCC1C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-9(2,3)16-8(15)7-6(4-5-14-7)10(11,12)13/h5-7H,4H2,1-3H3
InChIKeyWXUCZOAFTGKJBV-UHFFFAOYSA-N
XLogP2.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl (2S,3S)-3-methyl-2-{[(1E)-2,2,2-trifluoroethylidene]amino}pentanoate
CID 122203370
Tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate
CID 141313911
4-butan-2-yl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
CID 131853171
4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
CID 131853172
Tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate
CID 58933957
tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate
CID 141313918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 141313915) is tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is CC(C)(C)OC(=O)C1N=CCC1C(F)(F)F.
What is the InChIKey of tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is WXUCZOAFTGKJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-9(2,3)16-8(15)7-6(4-5-14-7)10(11,12)13/h5-7H,4H2,1-3H3.
What are the key properties of tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 237.22 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 141313915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).