tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate

C17H21BrClNO2 — CID 132589459

IUPACtert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(Br)c(Cl)cc2CCC1C1CC1
InChIInChI=1S/C17H21BrClNO2/c1-17(2,3)22-16(21)20-14(10-4-5-10)7-6-11-8-13(19)12(18)9-15(11)20/h8-10,14H,4-7H2,1-3H3
InChIKeyLZDSCKSBEQZWMR-UHFFFAOYSA-N
MW386.72 g/mol
LogP5.57
Rot. Bonds1

About tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589459) has the molecular formula C17H21BrClNO2 and a molecular weight of 386.72 g/mol. Its IUPAC name is tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589459
Molecular FormulaC17H21BrClNO2
Molecular Weight386.72 g/mol
Exact Mass385.04
IUPAC Nametert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(Br)c(Cl)cc2CCC1C1CC1
InChIInChI=1S/C17H21BrClNO2/c1-17(2,3)22-16(21)20-14(10-4-5-10)7-6-11-8-13(19)12(18)9-15(11)20/h8-10,14H,4-7H2,1-3H3
InChIKeyLZDSCKSBEQZWMR-UHFFFAOYSA-N
XLogP5.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.72
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589462
tert-butyl 6-bromo-2-cyclopropyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589432
tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589285
tert-butyl 6-bromo-2-tert-butyl-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589564
tert-butyl 6-bromo-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590152
tert-butyl 7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589404
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589325
tert-butyl (2R)-7-chloro-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 146423078
tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate
CID 146633700
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589730

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589459) is tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1c2cc(Br)c(Cl)cc2CCC1C1CC1.
What is the InChIKey of tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is LZDSCKSBEQZWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClNO2/c1-17(2,3)22-16(21)20-14(10-4-5-10)7-6-11-8-13(19)12(18)9-15(11)20/h8-10,14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 386.72 g/mol, XLogP of 5.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).