tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C20H27NO4 — CID 130211477

IUPACtert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCc1cc(C(=O)OC)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27NO4/c1-6-14-13-16(18(22)24-5)7-8-17(14)15-9-11-21(12-10-15)19(23)25-20(2,3)4/h7-9,13H,6,10-12H2,1-5H3
InChIKeyBREREJSSOZKCLJ-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.06
Rot. Bonds3

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

tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 130211477) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID130211477
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCc1cc(C(=O)OC)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27NO4/c1-6-14-13-16(18(22)24-5)7-8-17(14)15-9-11-21(12-10-15)19(23)25-20(2,3)4/h7-9,13H,6,10-12H2,1-5H3
InChIKeyBREREJSSOZKCLJ-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166173843
4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67182777
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-6-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300742
tert-butyl 4-[2-chloro-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177301130
4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid
CID 172815162
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]cinnoline-8-carboxylate
CID 166522158
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 130211477) is tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCc1cc(C(=O)OC)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BREREJSSOZKCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-6-14-13-16(18(22)24-5)7-8-17(14)15-9-11-21(12-10-15)19(23)25-20(2,3)4/h7-9,13H,6,10-12H2,1-5H3.
What are the key properties of tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 4.06, 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-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 130211477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).