methyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate

C15H21NO3 — CID 14449901

IUPACmethyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCn1c2c(cc(C(=O)OC)c1=O)CCCC2
InChIInChI=1S/C15H21NO3/c1-3-4-9-16-13-8-6-5-7-11(13)10-12(14(16)17)15(18)19-2/h10H,3-9H2,1-2H3
InChIKeyMIBJOHIVOCLXRE-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.31
Rot. Bonds4

About methyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate

methyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 14449901) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID14449901
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCn1c2c(cc(C(=O)OC)c1=O)CCCC2
InChIInChI=1S/C15H21NO3/c1-3-4-9-16-13-8-6-5-7-11(13)10-12(14(16)17)15(18)19-2/h10H,3-9H2,1-2H3
InChIKeyMIBJOHIVOCLXRE-UHFFFAOYSA-N
XLogP2.31
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate (CID 14449901) is methyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate is CCCCn1c2c(cc(C(=O)OC)c1=O)CCCC2.
What is the InChIKey of methyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is MIBJOHIVOCLXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-4-9-16-13-8-6-5-7-11(13)10-12(14(16)17)15(18)19-2/h10H,3-9H2,1-2H3.
What are the key properties of methyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate?
methyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 14449901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).