tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C24H27NO4 — CID 166819700

IUPACtert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc3c2OCC(c2ccccc2)O3)CC1
InChIInChI=1S/C24H27NO4/c1-24(2,3)29-23(26)25-14-12-17(13-15-25)19-10-7-11-20-22(19)27-16-21(28-20)18-8-5-4-6-9-18/h4-12,21H,13-16H2,1-3H3
InChIKeyLQVFTMDBABXECD-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.22
Rot. Bonds2

About tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 166819700) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID166819700
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Nametert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc3c2OCC(c2ccccc2)O3)CC1
InChIInChI=1S/C24H27NO4/c1-24(2,3)29-23(26)25-14-12-17(13-15-25)19-10-7-11-20-22(19)27-16-21(28-20)18-8-5-4-6-9-18/h4-12,21H,13-16H2,1-3H3
InChIKeyLQVFTMDBABXECD-UHFFFAOYSA-N
XLogP5.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166935190
tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146609113
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydroindole-1-carboxylic acid
CID 170160059
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-[2-(1-hydroxypropyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58660089
tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86721155
tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21070952
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-[2-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 172775887
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 166819700) is tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc3c2OCC(c2ccccc2)O3)CC1.
What is the InChIKey of tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LQVFTMDBABXECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-24(2,3)29-23(26)25-14-12-17(13-15-25)19-10-7-11-20-22(19)27-16-21(28-20)18-8-5-4-6-9-18/h4-12,21H,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 166819700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).