1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one

C19H22N2O2 — CID 125483321

IUPAC1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]2n1cccc1
InChIInChI=1S/C19H22N2O2/c1-2-17(22)20-13-9-19(10-14-20)18(21-11-5-6-12-21)15-7-3-4-8-16(15)23-19/h3-8,11-12,18H,2,9-10,13-14H2,1H3/t18-/m1/s1
InChIKeyWFINAECTLRSAQF-GOSISDBHSA-N
MW310.40 g/mol
LogP3.24
Rot. Bonds2

About 1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one

1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one (PubChem CID 125483321) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one
PubChem CID125483321
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]2n1cccc1
InChIInChI=1S/C19H22N2O2/c1-2-17(22)20-13-9-19(10-14-20)18(21-11-5-6-12-21)15-7-3-4-8-16(15)23-19/h3-8,11-12,18H,2,9-10,13-14H2,1H3/t18-/m1/s1
InChIKeyWFINAECTLRSAQF-GOSISDBHSA-N
XLogP3.24
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 15571631
1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]
CID 57024880
3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]
CID 15571630
1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one
CID 118742603
ethyl (4S)-4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 142509556
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
N,N-diethyl-2-[(4S)-1'-(2-methoxyacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376617
5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]
CID 57207933
tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 86334777
1-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylpropan-1-one
CID 53005079
1-[4-(4-methylpiperazin-1-yl)-4-phenylpiperidin-1-yl]propan-1-one
CID 68984658
N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 131640102

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one (CID 125483321) is 1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one is CCC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]2n1cccc1.
What is the InChIKey of 1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one?
The InChIKey is WFINAECTLRSAQF-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-2-17(22)20-13-9-19(10-14-20)18(21-11-5-6-12-21)15-7-3-4-8-16(15)23-19/h3-8,11-12,18H,2,9-10,13-14H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one?
1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one has a molecular weight of 310.40 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one is sourced from PubChem (CID 125483321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).