1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone

C14H17N5O — CID 122562594

IUPAC1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone
SMILESO=C(Cn1nc2ccccc2n1)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C14H17N5O/c20-14(18-7-10-5-6-15-13(10)8-18)9-19-16-11-3-1-2-4-12(11)17-19/h1-4,10,13,15H,5-9H2/t10-,13+/m0/s1
InChIKeyDVBGGZTVBSARPT-GXFFZTMASA-N
MW271.32 g/mol
LogP0.25
Rot. Bonds2

About 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone (PubChem CID 122562594) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone
PubChem CID122562594
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone
SMILESO=C(Cn1nc2ccccc2n1)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C14H17N5O/c20-14(18-7-10-5-6-15-13(10)8-18)9-19-16-11-3-1-2-4-12(11)17-19/h1-4,10,13,15H,5-9H2/t10-,13+/m0/s1
InChIKeyDVBGGZTVBSARPT-GXFFZTMASA-N
XLogP0.25
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone with MolForge

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Related Compounds

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(2-methylphenyl)ethanone
CID 43603862
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone
CID 102679645
2-(benzotriazol-2-yl)-1-piperazin-1-ylethanone
CID 83968777
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone
CID 102679881
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)propan-1-one
CID 74881668
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one
CID 43603910
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(furan-2-yl)methanone
CID 43603970
2-(benzotriazol-2-yl)-1-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]ethanone
CID 96579253
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
CID 102680344
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propan-1-one
CID 102679674
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone
CID 102680206
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(4-ethylphenyl)methanone
CID 74881662

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone?
The IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone (CID 122562594) is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone.
What is the SMILES notation for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone?
The canonical SMILES for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone is O=C(Cn1nc2ccccc2n1)N1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone?
The InChIKey is DVBGGZTVBSARPT-GXFFZTMASA-N. The full InChI is InChI=1S/C14H17N5O/c20-14(18-7-10-5-6-15-13(10)8-18)9-19-16-11-3-1-2-4-12(11)17-19/h1-4,10,13,15H,5-9H2/t10-,13+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone?
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone has a molecular weight of 271.32 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone is sourced from PubChem (CID 122562594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).