tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate

C17H25F3N2O2 — CID 135135507

IUPACtert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC1=CC(CC2CCN(C(=O)OC(C)(C)C)C2)=CC(C(F)(F)F)N1
InChIInChI=1S/C17H25F3N2O2/c1-11-7-13(9-14(21-11)17(18,19)20)8-12-5-6-22(10-12)15(23)24-16(2,3)4/h7,9,12,14,21H,5-6,8,10H2,1-4H3
InChIKeyYPNJLBOEZFSKJJ-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.00
Rot. Bonds2

About tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 135135507) has the molecular formula C17H25F3N2O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID135135507
Molecular FormulaC17H25F3N2O2
Molecular Weight346.39 g/mol
Exact Mass346.19
IUPAC Nametert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC1=CC(CC2CCN(C(=O)OC(C)(C)C)C2)=CC(C(F)(F)F)N1
InChIInChI=1S/C17H25F3N2O2/c1-11-7-13(9-14(21-11)17(18,19)20)8-12-5-6-22(10-12)15(23)24-16(2,3)4/h7,9,12,14,21H,5-6,8,10H2,1-4H3
InChIKeyYPNJLBOEZFSKJJ-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane
CID 158628843
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 170742063
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate (CID 135135507) is tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate is CC1=CC(CC2CCN(C(=O)OC(C)(C)C)C2)=CC(C(F)(F)F)N1.
What is the InChIKey of tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YPNJLBOEZFSKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O2/c1-11-7-13(9-14(21-11)17(18,19)20)8-12-5-6-22(10-12)15(23)24-16(2,3)4/h7,9,12,14,21H,5-6,8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135135507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).