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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate
CID 169369551
tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 170725401
5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene
CID 158000518
tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83904337
tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 117046442
methyl 1-(2,2-dichloro-1-methylcyclopropanecarbonyl)-3,4-dihydro-2H-quinoline-5-carboxylate
CID 75466524
tert-butyl 6-(2-aminopropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469487
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
tert-butyl 5-methyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84633187
8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl 2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 59566496

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).