butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate

C14H19NO2 — CID 43267445

IUPACbutyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)CCCN2
InChIInChI=1S/C14H19NO2/c1-2-3-9-17-14(16)12-6-7-13-11(10-12)5-4-8-15-13/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyIGTDMPGPJMYBRS-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.00
Rot. Bonds4

About butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate

butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate (PubChem CID 43267445) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate.

Molecular Properties

Compound Namebutyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
PubChem CID43267445
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namebutyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)CCCN2
InChIInChI=1S/C14H19NO2/c1-2-3-9-17-14(16)12-6-7-13-11(10-12)5-4-8-15-13/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyIGTDMPGPJMYBRS-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclobutylethyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 106203130
1-(1,2,3,4-tetrahydroquinolin-6-yl)heptan-1-one
CID 116554411
pentan-2-yl 1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 102982650
2-(3-methoxypropoxy)ethyl 2,3-dihydro-1H-indole-5-carboxylate
CID 103178589
2-(dibutylamino)-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanone
CID 82256325
2-[butyl(ethyl)amino]-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one
CID 82256335
1,2,3,4-tetrahydroquinolin-6-yl hexanoate
CID 23036154
butyl 1-oxo-2,3-dihydroindene-5-carboxylate
CID 67484921
1,2,3,4-tetrahydroquinoline-6-carboxylic acid;hydrochloride
CID 50988785
1-(2,3-dihydro-1H-indol-5-yl)pentan-1-one
CID 39163742
butyl 1,2-dihydroquinazoline-6-carboxylate
CID 141073375
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate?
The IUPAC name of butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate (CID 43267445) is butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate.
What is the SMILES notation for butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate?
The canonical SMILES for butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate is CCCCOC(=O)c1ccc2c(c1)CCCN2.
What is the InChIKey of butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate?
The InChIKey is IGTDMPGPJMYBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-3-9-17-14(16)12-6-7-13-11(10-12)5-4-8-15-13/h6-7,10,15H,2-5,8-9H2,1H3.
What are the key properties of butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate?
butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate is sourced from PubChem (CID 43267445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).