tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C19H22F3NO4 — CID 170758553

IUPACtert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C19H22F3NO4/c1-18(2,3)27-17(25)23-9-7-12(8-10-23)13-5-6-15(19(20,21)22)14(11-13)16(24)26-4/h5-7,11H,8-10H2,1-4H3
InChIKeyXMULQOFQBNBCDW-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170758553) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170758553
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Nametert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C19H22F3NO4/c1-18(2,3)27-17(25)23-9-7-12(8-10-23)13-5-6-15(19(20,21)22)14(11-13)16(24)26-4/h5-7,11H,8-10H2,1-4H3
InChIKeyXMULQOFQBNBCDW-UHFFFAOYSA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170759021
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 67125893
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-[2-fluoro-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118483528
tert-butyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116
tert-butyl 4-[4-(2,2-dibromoethenyl)-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134362502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170758553) is tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)c1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XMULQOFQBNBCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO4/c1-18(2,3)27-17(25)23-9-7-12(8-10-23)13-5-6-15(19(20,21)22)14(11-13)16(24)26-4/h5-7,11H,8-10H2,1-4H3.
What are the key properties of tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170758553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).