1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate

C16H20ClNO4 — CID 165439271

IUPAC1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2c(C(=O)OCCl)cccc21
InChIInChI=1S/C16H20ClNO4/c1-16(2,3)22-15(20)18-9-5-7-11-12(14(19)21-10-17)6-4-8-13(11)18/h4,6,8H,5,7,9-10H2,1-3H3
InChIKeyYULKAOWQLDTOHM-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.73
Rot. Bonds2

About 1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate

1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate (PubChem CID 165439271) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate
PubChem CID165439271
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2c(C(=O)OCCl)cccc21
InChIInChI=1S/C16H20ClNO4/c1-16(2,3)22-15(20)18-9-5-7-11-12(14(19)21-10-17)6-4-8-13(11)18/h4,6,8H,5,7,9-10H2,1-3H3
InChIKeyYULKAOWQLDTOHM-UHFFFAOYSA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate (CID 165439271) is 1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate is CC(C)(C)OC(=O)N1CCCc2c(C(=O)OCCl)cccc21.
What is the InChIKey of 1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate?
The InChIKey is YULKAOWQLDTOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-16(2,3)22-15(20)18-9-5-7-11-12(14(19)21-10-17)6-4-8-13(11)18/h4,6,8H,5,7,9-10H2,1-3H3.
What are the key properties of 1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate?
1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate has a molecular weight of 325.79 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate is sourced from PubChem (CID 165439271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).