tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C20H27NO4 — CID 170727423

IUPACtert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H27NO4/c1-6-24-18(22)17-8-7-16(13-14(17)2)15-9-11-21(12-10-15)19(23)25-20(3,4)5/h7-9,13H,6,10-12H2,1-5H3
InChIKeyUCYFFGHLQKFVGH-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170727423) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170727423
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H27NO4/c1-6-24-18(22)17-8-7-16(13-14(17)2)15-9-11-21(12-10-15)19(23)25-20(3,4)5/h7-9,13H,6,10-12H2,1-5H3
InChIKeyUCYFFGHLQKFVGH-UHFFFAOYSA-N
XLogP4.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
ethyl 2-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 130275317
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-[4-methyl-3-(2-methylbutyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 144701462
tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 165117936
tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59542587
tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163916622
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-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170758553
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170727423) is tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UCYFFGHLQKFVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-6-24-18(22)17-8-7-16(13-14(17)2)15-9-11-21(12-10-15)19(23)25-20(3,4)5/h7-9,13H,6,10-12H2,1-5H3.
What are the key properties of tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170727423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).