1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate

C25H32N2O6 — CID 55392787

IUPAC1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate
SMILESCCOC(=O)c1c(COC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)nc2ccccc2c1C
InChIInChI=1S/C25H32N2O6/c1-6-31-23(29)21-16(2)18-9-7-8-10-19(18)26-20(21)15-32-22(28)17-11-13-27(14-12-17)24(30)33-25(3,4)5/h7-10,17H,6,11-15H2,1-5H3
InChIKeyNEDHMZFZWJFZCX-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.41
Rot. Bonds5

About 1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate (PubChem CID 55392787) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate
PubChem CID55392787
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate
SMILESCCOC(=O)c1c(COC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)nc2ccccc2c1C
InChIInChI=1S/C25H32N2O6/c1-6-31-23(29)21-16(2)18-9-7-8-10-19(18)26-20(21)15-32-22(28)17-11-13-27(14-12-17)24(30)33-25(3,4)5/h7-10,17H,6,11-15H2,1-5H3
InChIKeyNEDHMZFZWJFZCX-UHFFFAOYSA-N
XLogP4.41
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

(3-chloro-4-methylquinolin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 55367355
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
ethyl 4-methyl-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-3-carboxylate
CID 18191638
ethyl 2-[[2-(2-fluorophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8661348
ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 4853451
1-O-tert-butyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] piperidine-1,4-dicarboxylate
CID 8923898
ethyl 4-methyl-2-[[(Z)-(2-methylphenyl)methylideneamino]oxymethyl]quinoline-3-carboxylate
CID 7670532
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate
CID 96538207
ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 55311791
4-O-ethyl 1-O-phenyl piperidine-1,4-dicarboxylate
CID 3851418
1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate
CID 55392751

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate (CID 55392787) is 1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate is CCOC(=O)c1c(COC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)nc2ccccc2c1C.
What is the InChIKey of 1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate?
The InChIKey is NEDHMZFZWJFZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-6-31-23(29)21-16(2)18-9-7-8-10-19(18)26-20(21)15-32-22(28)17-11-13-27(14-12-17)24(30)33-25(3,4)5/h7-10,17H,6,11-15H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate has a molecular weight of 456.54 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 55392787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).