tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate

C10H14F3NO2 — CID 141313911

IUPACtert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CCC=N1
InChIInChI=1S/C10H14F3NO2/c1-8(2,3)16-7(15)9(10(11,12)13)5-4-6-14-9/h6H,4-5H2,1-3H3
InChIKeyNLPRMWBMKZROGS-UHFFFAOYSA-N
MW237.22 g/mol
LogP2.49
Rot. Bonds1

About tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate

tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate (PubChem CID 141313911) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate
PubChem CID141313911
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Nametert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CCC=N1
InChIInChI=1S/C10H14F3NO2/c1-8(2,3)16-7(15)9(10(11,12)13)5-4-6-14-9/h6H,4-5H2,1-3H3
InChIKeyNLPRMWBMKZROGS-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(tert-Butoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyrrole 1-oxide
CID 11241066
Tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate
CID 21106050
5-(Ethoxycarbonyl)-5-methyl-1-pyrroline
CID 89544036
tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 141313915
tert-butyl (2S)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 101771984
Tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 6395410
Propan-2-yl 2-methyl-3,4-dihydropyrrole-2-carboxylate
CID 140031829
tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate
CID 141313918
tert-butyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 101771985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate (CID 141313911) is tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate is CC(C)(C)OC(=O)C1(C(F)(F)F)CCC=N1.
What is the InChIKey of tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate?
The InChIKey is NLPRMWBMKZROGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-8(2,3)16-7(15)9(10(11,12)13)5-4-6-14-9/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate?
tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate has a molecular weight of 237.22 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 141313911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).