tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate

C15H19NO3 — CID 90005169

IUPACtert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=O)Cc2ccccc21
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-9-11(10-17)8-12-6-4-5-7-13(12)16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyYIVVIKJRQDILFW-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.80
Rot. Bonds1

About tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 90005169) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID90005169
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nametert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=O)Cc2ccccc21
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-9-11(10-17)8-12-6-4-5-7-13(12)16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyYIVVIKJRQDILFW-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123685254
tert-butyl 3-acetamido-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57347305
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate
CID 89073245
tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate
CID 124582841
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid
CID 77325549
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 134972074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 90005169) is tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CC(C=O)Cc2ccccc21.
What is the InChIKey of tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is YIVVIKJRQDILFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-9-11(10-17)8-12-6-4-5-7-13(12)16/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 90005169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).