[1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone

C21H21BrN2O2 — CID 142685313

IUPAC[1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone
SMILESO=C(N1CCC2(C1)OCc1cnccc12)C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C21H21BrN2O2/c22-17-4-2-16(3-5-17)20(7-1-8-20)19(25)24-11-9-21(14-24)18-6-10-23-12-15(18)13-26-21/h2-6,10,12H,1,7-9,11,13-14H2
InChIKeyMMKFLTBKVVUPEE-UHFFFAOYSA-N
MW413.32 g/mol
LogP3.92
Rot. Bonds2

About [1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone

[1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone (PubChem CID 142685313) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is [1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone
PubChem CID142685313
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name[1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone
SMILESO=C(N1CCC2(C1)OCc1cnccc12)C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C21H21BrN2O2/c22-17-4-2-16(3-5-17)20(7-1-8-20)19(25)24-11-9-21(14-24)18-6-10-23-12-15(18)13-26-21/h2-6,10,12H,1,7-9,11,13-14H2
InChIKeyMMKFLTBKVVUPEE-UHFFFAOYSA-N
XLogP3.92
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone?
The IUPAC name of [1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone (CID 142685313) is [1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone.
What is the SMILES notation for [1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone?
The canonical SMILES for [1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone is O=C(N1CCC2(C1)OCc1cnccc12)C1(c2ccc(Br)cc2)CCC1.
What is the InChIKey of [1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone?
The InChIKey is MMKFLTBKVVUPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c22-17-4-2-16(3-5-17)20(7-1-8-20)19(25)24-11-9-21(14-24)18-6-10-23-12-15(18)13-26-21/h2-6,10,12H,1,7-9,11,13-14H2.
What are the key properties of [1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone?
[1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone has a molecular weight of 413.32 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone is sourced from PubChem (CID 142685313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).