tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C21H25NO5 — CID 166173843

IUPACtert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2cc(C)oc12
InChIInChI=1S/C21H25NO5/c1-13-12-17-15(6-7-16(18(17)26-13)19(23)25-5)14-8-10-22(11-9-14)20(24)27-21(2,3)4/h6-8,12H,9-11H2,1-5H3
InChIKeyYHNDNLSGOMZCIF-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.55
Rot. Bonds2

About tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 166173843) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID166173843
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nametert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2cc(C)oc12
InChIInChI=1S/C21H25NO5/c1-13-12-17-15(6-7-16(18(17)26-13)19(23)25-5)14-8-10-22(11-9-14)20(24)27-21(2,3)4/h6-8,12H,9-11H2,1-5H3
InChIKeyYHNDNLSGOMZCIF-UHFFFAOYSA-N
XLogP4.55
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]cinnoline-8-carboxylate
CID 166522158
tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130211477
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170758553
tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium
CID 158707474
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
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-6-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300742
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 166173843) is tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2cc(C)oc12.
What is the InChIKey of tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YHNDNLSGOMZCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-13-12-17-15(6-7-16(18(17)26-13)19(23)25-5)14-8-10-22(11-9-14)20(24)27-21(2,3)4/h6-8,12H,9-11H2,1-5H3.
What are the key properties of tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 166173843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).