[(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone

C15H20N2O3 — CID 68958769

IUPAC[(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone
SMILESCOC1(OC)CN(C(=O)c2ccccc2)[C@@H]2CCNC21
InChIInChI=1S/C15H20N2O3/c1-19-15(20-2)10-17(12-8-9-16-13(12)15)14(18)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13?/m1/s1
InChIKeyKTEZUQUMJCURLP-PZORYLMUSA-N
MW276.34 g/mol
LogP0.86
Rot. Bonds3

About [(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone

[(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone (PubChem CID 68958769) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is [(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone
PubChem CID68958769
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name[(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone
SMILESCOC1(OC)CN(C(=O)c2ccccc2)[C@@H]2CCNC21
InChIInChI=1S/C15H20N2O3/c1-19-15(20-2)10-17(12-8-9-16-13(12)15)14(18)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13?/m1/s1
InChIKeyKTEZUQUMJCURLP-PZORYLMUSA-N
XLogP0.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone?
The IUPAC name of [(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone (CID 68958769) is [(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone.
What is the SMILES notation for [(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone?
The canonical SMILES for [(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone is COC1(OC)CN(C(=O)c2ccccc2)[C@@H]2CCNC21.
What is the InChIKey of [(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone?
The InChIKey is KTEZUQUMJCURLP-PZORYLMUSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-19-15(20-2)10-17(12-8-9-16-13(12)15)14(18)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13?/m1/s1.
What are the key properties of [(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone?
[(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone has a molecular weight of 276.34 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR)-6,6-dimethoxy-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-phenylmethanone is sourced from PubChem (CID 68958769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).