(3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one

C21H19NO3 — CID 99882992

IUPAC(3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1O[C@@]2(CCCN(C(=O)/C=C/c3ccccc3)C2)c2ccccc21
InChIInChI=1S/C21H19NO3/c23-19(12-11-16-7-2-1-3-8-16)22-14-6-13-21(15-22)18-10-5-4-9-17(18)20(24)25-21/h1-5,7-12H,6,13-15H2/b12-11+/t21-/m1/s1
InChIKeyAOKTUGSAPYXONV-RJRNSMGGSA-N
MW333.39 g/mol
LogP3.39
Rot. Bonds2

About (3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one

(3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 99882992) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name(3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID99882992
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name(3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1O[C@@]2(CCCN(C(=O)/C=C/c3ccccc3)C2)c2ccccc21
InChIInChI=1S/C21H19NO3/c23-19(12-11-16-7-2-1-3-8-16)22-14-6-13-21(15-22)18-10-5-4-9-17(18)20(24)25-21/h1-5,7-12H,6,13-15H2/b12-11+/t21-/m1/s1
InChIKeyAOKTUGSAPYXONV-RJRNSMGGSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.39
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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Related Compounds

1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 121142469
1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione
CID 121142455
1'-[2-(4-fluorophenyl)acetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 73168203
1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618497
2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione
CID 90618593
1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 72719224
(E)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)-3-phenylprop-2-en-1-one
CID 72880194
(E)-1-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]-3-phenylprop-2-en-1-one
CID 97128224
1'-(3-iodobenzoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618707
1'-(2-oxochromene-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618507
1'-[2-(4-chlorophenoxy)acetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618501
1'-(cyclohex-3-ene-1-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618525

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of (3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one (CID 99882992) is (3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for (3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for (3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one is O=C1O[C@@]2(CCCN(C(=O)/C=C/c3ccccc3)C2)c2ccccc21.
What is the InChIKey of (3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is AOKTUGSAPYXONV-RJRNSMGGSA-N. The full InChI is InChI=1S/C21H19NO3/c23-19(12-11-16-7-2-1-3-8-16)22-14-6-13-21(15-22)18-10-5-4-9-17(18)20(24)25-21/h1-5,7-12H,6,13-15H2/b12-11+/t21-/m1/s1.
What are the key properties of (3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
(3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one has a molecular weight of 333.39 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 99882992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).