tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate

C16H19F2NO2 — CID 102027727

IUPACtert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC(F)(F)C1c1ccccc1
InChIInChI=1S/C16H19F2NO2/c1-15(2,3)21-14(20)19-11-7-10-16(17,18)13(19)12-8-5-4-6-9-12/h4-10,13H,11H2,1-3H3
InChIKeyIXYGLTBIRFUXLR-UHFFFAOYSA-N
MW295.33 g/mol
LogP4.17
Rot. Bonds1

About tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate

tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate (PubChem CID 102027727) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate
PubChem CID102027727
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nametert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC(F)(F)C1c1ccccc1
InChIInChI=1S/C16H19F2NO2/c1-15(2,3)21-14(20)19-11-7-10-16(17,18)13(19)12-8-5-4-6-9-12/h4-10,13H,11H2,1-3H3
InChIKeyIXYGLTBIRFUXLR-UHFFFAOYSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Encyprate
CID 17298
Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
CID 10357373
(1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate
CID 9839774
(1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate
CID 10781420
tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
1-Benzyl-4-(N-Boc-amino) piperidine
CID 4438618
Tert-butyl 11-azatricyclo[6.2.1.0^{2,7}]undeca-2,4,6,9-tetraene-11-carboxylate
CID 12589047
Tert-butyl 1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 15112489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate (CID 102027727) is tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC(F)(F)C1c1ccccc1.
What is the InChIKey of tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate?
The InChIKey is IXYGLTBIRFUXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-15(2,3)21-14(20)19-11-7-10-16(17,18)13(19)12-8-5-4-6-9-12/h4-10,13H,11H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate?
tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate has a molecular weight of 295.33 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 102027727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).