tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate

C19H21BrN4O3 — CID 118101746

IUPACtert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)C1
InChIInChI=1S/C19H21BrN4O3/c1-19(2,3)27-18(26)23-7-6-12(10-23)24-16-13-8-11(20)4-5-14(13)21-9-15(16)22-17(24)25/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,22,25)/t12-/m1/s1
InChIKeyBGRVCJHTROMQRN-GFCCVEGCSA-N
MW433.31 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 118101746) has the molecular formula C19H21BrN4O3 and a molecular weight of 433.31 g/mol. Its IUPAC name is tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
PubChem CID118101746
Molecular FormulaC19H21BrN4O3
Molecular Weight433.31 g/mol
Exact Mass432.08
IUPAC Nametert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)C1
InChIInChI=1S/C19H21BrN4O3/c1-19(2,3)27-18(26)23-7-6-12(10-23)24-16-13-8-11(20)4-5-14(13)21-9-15(16)22-17(24)25/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,22,25)/t12-/m1/s1
InChIKeyBGRVCJHTROMQRN-GFCCVEGCSA-N
XLogP3.82
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate (CID 118101746) is tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)C1.
What is the InChIKey of tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is BGRVCJHTROMQRN-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21BrN4O3/c1-19(2,3)27-18(26)23-7-6-12(10-23)24-16-13-8-11(20)4-5-14(13)21-9-15(16)22-17(24)25/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,22,25)/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 433.31 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118101746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).