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

C12H22N2O2 — CID 62716322

IUPAC1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-propoxypropan-1-one
SMILESCCCOCCC(=O)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H22N2O2/c1-2-6-16-7-4-12(15)14-8-10-3-5-13-11(10)9-14/h10-11,13H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyBOUGNGSJQIUUPD-WDEREUQCSA-N
MW226.32 g/mol
LogP0.62
Rot. Bonds5

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

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-propoxypropan-1-one (PubChem CID 62716322) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-propoxypropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-propoxypropan-1-one
PubChem CID62716322
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-propoxypropan-1-one
SMILESCCCOCCC(=O)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H22N2O2/c1-2-6-16-7-4-12(15)14-8-10-3-5-13-11(10)9-14/h10-11,13H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyBOUGNGSJQIUUPD-WDEREUQCSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-3-propoxypropan-1-one?
The IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-propoxypropan-1-one (CID 62716322) is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-propoxypropan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-propoxypropan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-propoxypropan-1-one is CCCOCCC(=O)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]-3-propoxypropan-1-one?
The InChIKey is BOUGNGSJQIUUPD-WDEREUQCSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-6-16-7-4-12(15)14-8-10-3-5-13-11(10)9-14/h10-11,13H,2-9H2,1H3/t10-,11+/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]-3-propoxypropan-1-one?
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-propoxypropan-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3-propoxypropan-1-one is sourced from PubChem (CID 62716322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).