1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one

C19H22N2O3 — CID 172888989

IUPAC1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC1C(=O)N1CCC2(CC1)COc1ccccc12
InChIInChI=1S/C19H22N2O3/c1-2-17(22)21-10-7-15(21)18(23)20-11-8-19(9-12-20)13-24-16-6-4-3-5-14(16)19/h2-6,15H,1,7-13H2
InChIKeyUYJHDTZCLNJQJX-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.73
Rot. Bonds2

About 1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one

1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one (PubChem CID 172888989) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one
PubChem CID172888989
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC1C(=O)N1CCC2(CC1)COc1ccccc12
InChIInChI=1S/C19H22N2O3/c1-2-17(22)21-10-7-15(21)18(23)20-11-8-19(9-12-20)13-24-16-6-4-3-5-14(16)19/h2-6,15H,1,7-13H2
InChIKeyUYJHDTZCLNJQJX-UHFFFAOYSA-N
XLogP1.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one (CID 172888989) is 1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC1C(=O)N1CCC2(CC1)COc1ccccc12.
What is the InChIKey of 1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is UYJHDTZCLNJQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-17(22)21-10-7-15(21)18(23)20-11-8-19(9-12-20)13-24-16-6-4-3-5-14(16)19/h2-6,15H,1,7-13H2.
What are the key properties of 1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one?
1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 326.40 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172888989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).