tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C21H22F2N2O3 — CID 68877796

IUPACtert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccnc2Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H22F2N2O3/c1-21(2,3)28-20(26)25-11-8-14(9-12-25)16-5-4-10-24-19(16)27-18-7-6-15(22)13-17(18)23/h4-8,10,13H,9,11-12H2,1-3H3
InChIKeyXGTFVPWUMGHKMW-UHFFFAOYSA-N
MW388.41 g/mol
LogP5.18
Rot. Bonds3

About tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 68877796) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID68877796
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Nametert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccnc2Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H22F2N2O3/c1-21(2,3)28-20(26)25-11-8-14(9-12-25)16-5-4-10-24-19(16)27-18-7-6-15(22)13-17(18)23/h4-8,10,13H,9,11-12H2,1-3H3
InChIKeyXGTFVPWUMGHKMW-UHFFFAOYSA-N
XLogP5.18
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-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

tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162517500
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-thieno[2,3-b]pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139630002
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 178060347
tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59457665
tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89434330
[4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-oxoazanium
CID 143181570
tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 76707218
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 68877796) is tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccnc2Oc2ccc(F)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XGTFVPWUMGHKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-21(2,3)28-20(26)25-11-8-14(9-12-25)16-5-4-10-24-19(16)27-18-7-6-15(22)13-17(18)23/h4-8,10,13H,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 388.41 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68877796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).