(5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one

C18H19NO — CID 101263528

IUPAC(5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one
SMILESO=C1N2CCC[C@@H]2[C@@H]2C=CC=C[C@]12Cc1ccccc1
InChIInChI=1S/C18H19NO/c20-17-18(13-14-7-2-1-3-8-14)11-5-4-9-15(18)16-10-6-12-19(16)17/h1-5,7-9,11,15-16H,6,10,12-13H2/t15-,16+,18+/m0/s1
InChIKeyZITQWAQFJQLHRF-LZLYRXPVSA-N
MW265.36 g/mol
LogP2.96
Rot. Bonds2

About (5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one

(5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one (PubChem CID 101263528) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is (5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one.

Molecular Properties

Compound Name(5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one
PubChem CID101263528
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name(5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one
SMILESO=C1N2CCC[C@@H]2[C@@H]2C=CC=C[C@]12Cc1ccccc1
InChIInChI=1S/C18H19NO/c20-17-18(13-14-7-2-1-3-8-14)11-5-4-9-15(18)16-10-6-12-19(16)17/h1-5,7-9,11,15-16H,6,10,12-13H2/t15-,16+,18+/m0/s1
InChIKeyZITQWAQFJQLHRF-LZLYRXPVSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 134998874
(6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one
CID 134982547
(6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron
CID 134982546
(4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one
CID 11448762
6-benzyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 86151500
6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol
CID 161367393
N-benzyl-1-(1-phenylpyrrolidin-2-yl)methanamine
CID 3072413
(2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11171933
3-amino-3-benzyl-1-phenylaziridin-2-one
CID 22094809
3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione
CID 151263569
(1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 100983279
1-amino-3-phenylpiperidin-2-one
CID 66839021

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one?
The IUPAC name of (5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one (CID 101263528) is (5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one.
What is the SMILES notation for (5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one?
The canonical SMILES for (5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one is O=C1N2CCC[C@@H]2[C@@H]2C=CC=C[C@]12Cc1ccccc1.
What is the InChIKey of (5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one?
The InChIKey is ZITQWAQFJQLHRF-LZLYRXPVSA-N. The full InChI is InChI=1S/C18H19NO/c20-17-18(13-14-7-2-1-3-8-14)11-5-4-9-15(18)16-10-6-12-19(16)17/h1-5,7-9,11,15-16H,6,10,12-13H2/t15-,16+,18+/m0/s1.
What are the key properties of (5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one?
(5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one has a molecular weight of 265.36 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one is sourced from PubChem (CID 101263528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).