tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate

C18H21BrN2O4 — CID 90985024

IUPACtert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(O)c3cc(Br)ccc3cc2=O)C1
InChIInChI=1S/C18H21BrN2O4/c1-18(2,3)25-17(24)20-7-6-13(10-20)21-15(22)8-11-4-5-12(19)9-14(11)16(21)23/h4-5,8-9,13,23H,6-7,10H2,1-3H3
InChIKeyNFXWQULZIMQXLE-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 90985024) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate
PubChem CID90985024
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Nametert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(O)c3cc(Br)ccc3cc2=O)C1
InChIInChI=1S/C18H21BrN2O4/c1-18(2,3)25-17(24)20-7-6-13(10-20)21-15(22)8-11-4-5-12(19)9-14(11)16(21)23/h4-5,8-9,13,23H,6-7,10H2,1-3H3
InChIKeyNFXWQULZIMQXLE-UHFFFAOYSA-N
XLogP3.65
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
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tert-butyl 3-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate (CID 90985024) is tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(O)c3cc(Br)ccc3cc2=O)C1.
What is the InChIKey of tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is NFXWQULZIMQXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c1-18(2,3)25-17(24)20-7-6-13(10-20)21-15(22)8-11-4-5-12(19)9-14(11)16(21)23/h4-5,8-9,13,23H,6-7,10H2,1-3H3.
What are the key properties of tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 409.28 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90985024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).