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

C20H26N2O5 — CID 122648732

IUPACtert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc([N+](=O)[O-])c3c2CC(C)(C)O3)CC1
InChIInChI=1S/C20H26N2O5/c1-19(2,3)27-18(23)21-10-8-13(9-11-21)14-6-7-16(22(24)25)17-15(14)12-20(4,5)26-17/h6-8H,9-12H2,1-5H3
InChIKeySLQGURWHUBPOFE-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.33
Rot. Bonds2

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

tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 122648732) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID122648732
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Nametert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc([N+](=O)[O-])c3c2CC(C)(C)O3)CC1
InChIInChI=1S/C20H26N2O5/c1-19(2,3)27-18(23)21-10-8-13(9-11-21)14-6-7-16(22(24)25)17-15(14)12-20(4,5)26-17/h6-8H,9-12H2,1-5H3
InChIKeySLQGURWHUBPOFE-UHFFFAOYSA-N
XLogP4.33
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167700001
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tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174385580
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130211477
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CID 170160059
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CID 23157130
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975
tert-butyl 4-[4-chloro-2-[(1R)-1-hydroxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68519018
tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177301225
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 122648732) is tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc([N+](=O)[O-])c3c2CC(C)(C)O3)CC1.
What is the InChIKey of tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SLQGURWHUBPOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-19(2,3)27-18(23)21-10-8-13(9-11-21)14-6-7-16(22(24)25)17-15(14)12-20(4,5)26-17/h6-8H,9-12H2,1-5H3.
What are the key properties of tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 122648732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).