tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate

C16H23F3N2O2 — CID 171753382

IUPACtert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate
SMILESCC1NC=C(C2CCN(C(=O)OC(C)(C)C)C2)C=C1C(F)(F)F
InChIInChI=1S/C16H23F3N2O2/c1-10-13(16(17,18)19)7-12(8-20-10)11-5-6-21(9-11)14(22)23-15(2,3)4/h7-8,10-11,20H,5-6,9H2,1-4H3
InChIKeyCWJOUZPOQYRXHN-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.61
Rot. Bonds1

About tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate (PubChem CID 171753382) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate
PubChem CID171753382
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC Nametert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate
SMILESCC1NC=C(C2CCN(C(=O)OC(C)(C)C)C2)C=C1C(F)(F)F
InChIInChI=1S/C16H23F3N2O2/c1-10-13(16(17,18)19)7-12(8-20-10)11-5-6-21(9-11)14(22)23-15(2,3)4/h7-8,10-11,20H,5-6,9H2,1-4H3
InChIKeyCWJOUZPOQYRXHN-UHFFFAOYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-amino-2,3-difluoro-6-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 67025238
tert-butyl 5-amino-4-fluoro-6-piperidin-4-yl-2-(trifluoromethyl)-2H-pyridine-1-carboxylate
CID 67185011
tert-butyl 3-fluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 67544138
tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate
CID 87113140
tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
CID 87327344
tert-butyl 2-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
CID 87327345
tert-butyl 4-[3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129171728
Tert-butyl 3-[[6-methyl-2-(trifluoromethyl)-1,2-dihydropyridin-4-yl]methyl]pyrrolidine-1-carboxylate
CID 135135507
tert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate
CID 146633810
tert-butyl N-[(3S,4R)-4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate
CID 146633814
tert-butyl 4-[[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylamino]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164005587
Tert-butyl 4-fluoro-4-(5-propan-2-yl-1,2-dihydropyridin-3-yl)piperidine-1-carboxylate
CID 165132459

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate (CID 171753382) is tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate is CC1NC=C(C2CCN(C(=O)OC(C)(C)C)C2)C=C1C(F)(F)F.
What is the InChIKey of tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is CWJOUZPOQYRXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O2/c1-10-13(16(17,18)19)7-12(8-20-10)11-5-6-21(9-11)14(22)23-15(2,3)4/h7-8,10-11,20H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 332.37 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171753382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).