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

C15H20N2O — CID 97377166

IUPAC1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1C[C@H]2CCN[C@H]2C1
InChIInChI=1S/C15H20N2O/c18-15(7-6-12-4-2-1-3-5-12)17-10-13-8-9-16-14(13)11-17/h1-5,13-14,16H,6-11H2/t13-,14+/m1/s1
InChIKeyZRZQPRQWUNAZCO-KGLIPLIRSA-N
MW244.34 g/mol
LogP1.44
Rot. Bonds3

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

1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one (PubChem CID 97377166) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one
PubChem CID97377166
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1C[C@H]2CCN[C@H]2C1
InChIInChI=1S/C15H20N2O/c18-15(7-6-12-4-2-1-3-5-12)17-10-13-8-9-16-14(13)11-17/h1-5,13-14,16H,6-11H2/t13-,14+/m1/s1
InChIKeyZRZQPRQWUNAZCO-KGLIPLIRSA-N
XLogP1.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one (CID 97377166) is 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1C[C@H]2CCN[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one?
The InChIKey is ZRZQPRQWUNAZCO-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20N2O/c18-15(7-6-12-4-2-1-3-5-12)17-10-13-8-9-16-14(13)11-17/h1-5,13-14,16H,6-11H2/t13-,14+/m1/s1.
What are the key properties of 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one?
1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one has a molecular weight of 244.34 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 97377166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).