1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone

C16H19N3O2 — CID 154580430

IUPAC1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1CC2CC(C)N(c3nc4ccccc4o3)C2C1
InChIInChI=1S/C16H19N3O2/c1-10-7-12-8-18(11(2)20)9-14(12)19(10)16-17-13-5-3-4-6-15(13)21-16/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyOCJVVKNVPAEMQD-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.27
Rot. Bonds1

About 1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone

1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone (PubChem CID 154580430) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
PubChem CID154580430
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1CC2CC(C)N(c3nc4ccccc4o3)C2C1
InChIInChI=1S/C16H19N3O2/c1-10-7-12-8-18(11(2)20)9-14(12)19(10)16-17-13-5-3-4-6-15(13)21-16/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyOCJVVKNVPAEMQD-UHFFFAOYSA-N
XLogP2.27
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone with MolForge

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Related Compounds

(3S,6R)-1-(1,3-benzoxazol-2-yl)-6-methylpiperidine-3-carboxamide
CID 94196147
2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide
CID 54360510
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride
CID 166600288
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 54895616
3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid
CID 154780576
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16593927
1-(1,3-benzoxazol-2-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114427658
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685006
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
The IUPAC name of 1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone (CID 154580430) is 1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone is CC(=O)N1CC2CC(C)N(c3nc4ccccc4o3)C2C1.
What is the InChIKey of 1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
The InChIKey is OCJVVKNVPAEMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10-7-12-8-18(11(2)20)9-14(12)19(10)16-17-13-5-3-4-6-15(13)21-16/h3-6,10,12,14H,7-9H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone has a molecular weight of 285.35 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 154580430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).