(5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one

C17H17NO2 — CID 134998874

IUPAC(5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one
SMILESO=C1N2CCO[C@H]2[C@H]2C=CC=C[C@@]12Cc1ccccc1
InChIInChI=1S/C17H17NO2/c19-16-17(12-13-6-2-1-3-7-13)9-5-4-8-14(17)15-18(16)10-11-20-15/h1-9,14-15H,10-12H2/t14-,15+,17+/m1/s1
InChIKeyKXOZUYPSMAXAJZ-VYDXJSESSA-N
MW267.33 g/mol
LogP2.16
Rot. Bonds2

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

(5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one (PubChem CID 134998874) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one.

Molecular Properties

Compound Name(5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one
PubChem CID134998874
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one
SMILESO=C1N2CCO[C@H]2[C@H]2C=CC=C[C@@]12Cc1ccccc1
InChIInChI=1S/C17H17NO2/c19-16-17(12-13-6-2-1-3-7-13)9-5-4-8-14(17)15-18(16)10-11-20-15/h1-9,14-15H,10-12H2/t14-,15+,17+/m1/s1
InChIKeyKXOZUYPSMAXAJZ-VYDXJSESSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol
CID 161367393
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CID 70368615
5,5-dibenzyl-3-phenyl-2-sulfanylidene-1,3-oxazolidin-4-one
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CID 10261923
(6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 101374992
5-benzyl-5-methyl-3-phenyl-2-sulfanylidene-1,3-oxazolidin-4-one
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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
The IUPAC name of (5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one (CID 134998874) is (5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one.
What is the SMILES notation for (5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
The canonical SMILES for (5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one is O=C1N2CCO[C@H]2[C@H]2C=CC=C[C@@]12Cc1ccccc1.
What is the InChIKey of (5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
The InChIKey is KXOZUYPSMAXAJZ-VYDXJSESSA-N. The full InChI is InChI=1S/C17H17NO2/c19-16-17(12-13-6-2-1-3-7-13)9-5-4-8-14(17)15-18(16)10-11-20-15/h1-9,14-15H,10-12H2/t14-,15+,17+/m1/s1.
What are the key properties of (5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
(5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one has a molecular weight of 267.33 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one is sourced from PubChem (CID 134998874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).