[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone

C16H23N3O3 — CID 155849414

IUPAC[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone
SMILESO=C(c1ccno1)N1CCC2C1CCN2CC1CCOCC1
InChIInChI=1S/C16H23N3O3/c20-16(15-1-6-17-22-15)19-8-3-13-14(19)2-7-18(13)11-12-4-9-21-10-5-12/h1,6,12-14H,2-5,7-11H2
InChIKeyKYDBRHKQCJZROU-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.39
Rot. Bonds3

About [1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone

[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 155849414) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is [1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID155849414
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone
SMILESO=C(c1ccno1)N1CCC2C1CCN2CC1CCOCC1
InChIInChI=1S/C16H23N3O3/c20-16(15-1-6-17-22-15)19-8-3-13-14(19)2-7-18(13)11-12-4-9-21-10-5-12/h1,6,12-14H,2-5,7-11H2
InChIKeyKYDBRHKQCJZROU-UHFFFAOYSA-N
XLogP1.39
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone with MolForge

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Related Compounds

[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-2-yl)methanone
CID 97459000
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone
CID 97459020
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone
CID 97459002
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155826689
(3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 171685971
[(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97459144
1-[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155835276
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 115277573
[(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone
CID 98777221
(3aS,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386430
[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155860252
1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43209795

Frequently Asked Questions

What is the IUPAC name of [1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone (CID 155849414) is [1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone is O=C(c1ccno1)N1CCC2C1CCN2CC1CCOCC1.
What is the InChIKey of [1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is KYDBRHKQCJZROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c20-16(15-1-6-17-22-15)19-8-3-13-14(19)2-7-18(13)11-12-4-9-21-10-5-12/h1,6,12-14H,2-5,7-11H2.
What are the key properties of [1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone?
[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 305.38 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 155849414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).