4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid

C18H24BrClN2O2 — CID 170428863

IUPAC4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2CCCc3cc(Cl)cc(Br)c32)CN1C(=O)O
InChIInChI=1S/C18H24BrClN2O2/c1-18(2,3)15-9-13(10-22(15)17(23)24)21-6-4-5-11-7-12(20)8-14(19)16(11)21/h7-8,13,15H,4-6,9-10H2,1-3H3,(H,23,24)
InChIKeyGQJHLZSTRVLARD-UHFFFAOYSA-N
MW415.76 g/mol
LogP5.02
Rot. Bonds1

About 4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid

4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 170428863) has the molecular formula C18H24BrClN2O2 and a molecular weight of 415.76 g/mol. Its IUPAC name is 4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
PubChem CID170428863
Molecular FormulaC18H24BrClN2O2
Molecular Weight415.76 g/mol
Exact Mass414.07
IUPAC Name4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2CCCc3cc(Cl)cc(Br)c32)CN1C(=O)O
InChIInChI=1S/C18H24BrClN2O2/c1-18(2,3)15-9-13(10-22(15)17(23)24)21-6-4-5-11-7-12(20)8-14(19)16(11)21/h7-8,13,15H,4-6,9-10H2,1-3H3,(H,23,24)
InChIKeyGQJHLZSTRVLARD-UHFFFAOYSA-N
XLogP5.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.76
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid (CID 170428863) is 4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid is CC(C)(C)C1CC(N2CCCc3cc(Cl)cc(Br)c32)CN1C(=O)O.
What is the InChIKey of 4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is GQJHLZSTRVLARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrClN2O2/c1-18(2,3)15-9-13(10-22(15)17(23)24)21-6-4-5-11-7-12(20)8-14(19)16(11)21/h7-8,13,15H,4-6,9-10H2,1-3H3,(H,23,24).
What are the key properties of 4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 415.76 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170428863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).