tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C16H20F3NO2 — CID 126492163

IUPACtert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO2/c1-15(2,3)22-14(21)20-10-4-5-13(20)11-6-8-12(9-7-11)16(17,18)19/h6-9,13H,4-5,10H2,1-3H3
InChIKeyVRTPZKNGIPJWGT-UHFFFAOYSA-N
MW315.34 g/mol
LogP4.78
Rot. Bonds1

About tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 126492163) has the molecular formula C16H20F3NO2 and a molecular weight of 315.34 g/mol. Its IUPAC name is tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID126492163
Molecular FormulaC16H20F3NO2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Nametert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO2/c1-15(2,3)22-14(21)20-10-4-5-13(20)11-6-8-12(9-7-11)16(17,18)19/h6-9,13H,4-5,10H2,1-3H3
InChIKeyVRTPZKNGIPJWGT-UHFFFAOYSA-N
XLogP4.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-3-((4''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
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(R)-3-((2''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
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(R)-3-((3''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591714
(5R)-3-[[4-(2,4-difluorophenyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 44591773
US10030020, Example 177
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US10030020, Example 180
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US10781211, Example 255
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Tert-butyl 11-azatricyclo[6.2.1.0^{2,7}]undeca-2,4,6,9-tetraene-11-carboxylate
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tert-Butyl 3-((4-(trifluoromethyl)benzyl)amino)azetidine-1-carboxylate
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Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
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1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
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(R)-N-Boc-2-phenylpyrrolidine
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 126492163) is tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is VRTPZKNGIPJWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-15(2,3)22-14(21)20-10-4-5-13(20)11-6-8-12(9-7-11)16(17,18)19/h6-9,13H,4-5,10H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 315.34 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126492163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).