3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one

C16H21N3O2 — CID 102682271

IUPAC3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CC2CCCNC2C1
InChIInChI=1S/C16H21N3O2/c20-16-19(14-5-1-2-6-15(14)21-16)9-8-18-10-12-4-3-7-17-13(12)11-18/h1-2,5-6,12-13,17H,3-4,7-11H2
InChIKeyREODUYCNPFHRQI-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.28
Rot. Bonds3

About 3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one

3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one (PubChem CID 102682271) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one
PubChem CID102682271
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CC2CCCNC2C1
InChIInChI=1S/C16H21N3O2/c20-16-19(14-5-1-2-6-15(14)21-16)9-8-18-10-12-4-3-7-17-13(12)11-18/h1-2,5-6,12-13,17H,3-4,7-11H2
InChIKeyREODUYCNPFHRQI-UHFFFAOYSA-N
XLogP1.28
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 77091507
3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 65448101
1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione
CID 102682523
3-(2-piperidin-4-ylethyl)-1,3-benzoxazol-2-one
CID 61345343
(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 104870048
(4aS,7aS)-6-(1-benzofuran-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887013
3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 115969276
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1,3-benzoxazole
CID 102682244
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
(4aS,7aS)-6-(2-phenylsulfanylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683198
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one (CID 102682271) is 3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCN1CC2CCCNC2C1.
What is the InChIKey of 3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is REODUYCNPFHRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-16-19(14-5-1-2-6-15(14)21-16)9-8-18-10-12-4-3-7-17-13(12)11-18/h1-2,5-6,12-13,17H,3-4,7-11H2.
What are the key properties of 3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one?
3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 287.36 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 102682271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).