benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate

C22H27NO3 — CID 132589553

IUPACbenzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cccc2c1N(C(=O)OCc1ccccc1)C(C(C)(C)C)CC2
InChIInChI=1S/C22H27NO3/c1-22(2,3)19-14-13-17-11-8-12-18(25-4)20(17)23(19)21(24)26-15-16-9-6-5-7-10-16/h5-12,19H,13-15H2,1-4H3
InChIKeyKXKILIGLEVCXKV-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.20
Rot. Bonds3

About benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589553) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589553
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namebenzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cccc2c1N(C(=O)OCc1ccccc1)C(C(C)(C)C)CC2
InChIInChI=1S/C22H27NO3/c1-22(2,3)19-14-13-17-11-8-12-18(25-4)20(17)23(19)21(24)26-15-16-9-6-5-7-10-16/h5-12,19H,13-15H2,1-4H3
InChIKeyKXKILIGLEVCXKV-UHFFFAOYSA-N
XLogP5.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589601
benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141123853
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589238
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290
benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590252
benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590117
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
benzyl 2-tert-butylpiperazine-1-carboxylate
CID 158296243
benzyl N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 11175233
benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589979
benzyl 3-(2-fluoro-6-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961464

Frequently Asked Questions

What is the IUPAC name of benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589553) is benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is COc1cccc2c1N(C(=O)OCc1ccccc1)C(C(C)(C)C)CC2.
What is the InChIKey of benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is KXKILIGLEVCXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2,3)19-14-13-17-11-8-12-18(25-4)20(17)23(19)21(24)26-15-16-9-6-5-7-10-16/h5-12,19H,13-15H2,1-4H3.
What are the key properties of benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).