2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate

C16H19NO4 — CID 152576853

IUPAC2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate
SMILESCOC(=O)C1=Cc2ccccc2NC1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO4/c1-16(2,3)21-15(19)13-11(14(18)20-4)9-10-7-5-6-8-12(10)17-13/h5-9,13,17H,1-4H3
InChIKeyYSQNNTISPJPYMC-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.38
Rot. Bonds2

About 2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate (PubChem CID 152576853) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate
PubChem CID152576853
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate
SMILESCOC(=O)C1=Cc2ccccc2NC1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO4/c1-16(2,3)21-15(19)13-11(14(18)20-4)9-10-7-5-6-8-12(10)17-13/h5-9,13,17H,1-4H3
InChIKeyYSQNNTISPJPYMC-UHFFFAOYSA-N
XLogP2.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate (CID 152576853) is 2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate is COC(=O)C1=Cc2ccccc2NC1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate?
The InChIKey is YSQNNTISPJPYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2,3)21-15(19)13-11(14(18)20-4)9-10-7-5-6-8-12(10)17-13/h5-9,13,17H,1-4H3.
What are the key properties of 2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl 1,2-dihydroquinoline-2,3-dicarboxylate is sourced from PubChem (CID 152576853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).