(3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione

C18H23N2O5P — CID 175693785

IUPAC(3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(CC)C(=O)[C@H]21
InChIInChI=1S/C18H23N2O5P/c1-4-20-16(21)14-12-19-18(15(14)17(20)22,13-10-8-7-9-11-13)26(23,24-5-2)25-6-3/h7-12,14-15H,4-6H2,1-3H3/t14-,15+,18+/m1/s1
InChIKeyJJIRPDIZJVWLJK-VKJFTORMSA-N
MW378.37 g/mol
LogP2.81
Rot. Bonds7

About (3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione

(3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 175693785) has the molecular formula C18H23N2O5P and a molecular weight of 378.37 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID175693785
Molecular FormulaC18H23N2O5P
Molecular Weight378.37 g/mol
Exact Mass378.13
IUPAC Name(3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(CC)C(=O)[C@H]21
InChIInChI=1S/C18H23N2O5P/c1-4-20-16(21)14-12-19-18(15(14)17(20)22,13-10-8-7-9-11-13)26(23,24-5-2)25-6-3/h7-12,14-15H,4-6H2,1-3H3/t14-,15+,18+/m1/s1
InChIKeyJJIRPDIZJVWLJK-VKJFTORMSA-N
XLogP2.81
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 175693785) is (3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione is CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(CC)C(=O)[C@H]21.
What is the InChIKey of (3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is JJIRPDIZJVWLJK-VKJFTORMSA-N. The full InChI is InChI=1S/C18H23N2O5P/c1-4-20-16(21)14-12-19-18(15(14)17(20)22,13-10-8-7-9-11-13)26(23,24-5-2)25-6-3/h7-12,14-15H,4-6H2,1-3H3/t14-,15+,18+/m1/s1.
What are the key properties of (3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 378.37 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-diethoxyphosphoryl-5-ethyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 175693785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).