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

C11H17N5O — CID 43594543

IUPAC1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESO=C(CCn1ccnn1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C11H17N5O/c17-11(2-4-15-6-3-13-14-15)16-5-1-9-7-12-8-10(9)16/h3,6,9-10,12H,1-2,4-5,7-8H2/t9-,10+/m0/s1
InChIKeyDUEHQCAHSFYXRR-VHSXEESVSA-N
MW235.29 g/mol
LogP-0.51
Rot. Bonds3

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

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 43594543) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID43594543
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESO=C(CCn1ccnn1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C11H17N5O/c17-11(2-4-15-6-3-13-14-15)16-5-1-9-7-12-8-10(9)16/h3,6,9-10,12H,1-2,4-5,7-8H2/t9-,10+/m0/s1
InChIKeyDUEHQCAHSFYXRR-VHSXEESVSA-N
XLogP-0.51
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(triazol-1-yl)propan-1-one
CID 66213249
1-(4-hydroxypiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 43417117
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]butan-1-one
CID 43594752
1-[3-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43211077
1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-methoxyethanone
CID 76897398
1-(4-aminopiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 43556263
1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one
CID 76946989
N-[(4-hydroxycyclohexyl)methyl]-3-(triazol-1-yl)propanamide
CID 114146390
1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 63106204
1-[(3R)-3-[(1S,2R)-2-methoxycyclopentyl]morpholin-4-yl]-3-(triazol-1-yl)propan-1-one
CID 129351762
1-[3-(2-methoxycyclopentyl)morpholin-4-yl]-3-(triazol-1-yl)propan-1-one
CID 128987996
1-[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]-3-(triazol-1-yl)propan-1-one
CID 129351763

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one (CID 43594543) is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one is O=C(CCn1ccnn1)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is DUEHQCAHSFYXRR-VHSXEESVSA-N. The full InChI is InChI=1S/C11H17N5O/c17-11(2-4-15-6-3-13-14-15)16-5-1-9-7-12-8-10(9)16/h3,6,9-10,12H,1-2,4-5,7-8H2/t9-,10+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 235.29 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 43594543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).