methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate

C22H28N4O4 — CID 166615939

IUPACmethyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(N2C[C@H]3CN(C(C)=O)C[C@@]3(CN(C)C)C2)noc1-c1ccccc1
InChIInChI=1S/C22H28N4O4/c1-15(27)25-10-17-11-26(14-22(17,13-25)12-24(2)3)20-18(21(28)29-4)19(30-23-20)16-8-6-5-7-9-16/h5-9,17H,10-14H2,1-4H3/t17-,22+/m1/s1
InChIKeyLPJOUHCIDXJWRJ-VGSWGCGISA-N
MW412.49 g/mol
LogP1.97
Rot. Bonds5

About methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate

methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 166615939) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate
PubChem CID166615939
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Namemethyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(N2C[C@H]3CN(C(C)=O)C[C@@]3(CN(C)C)C2)noc1-c1ccccc1
InChIInChI=1S/C22H28N4O4/c1-15(27)25-10-17-11-26(14-22(17,13-25)12-24(2)3)20-18(21(28)29-4)19(30-23-20)16-8-6-5-7-9-16/h5-9,17H,10-14H2,1-4H3/t17-,22+/m1/s1
InChIKeyLPJOUHCIDXJWRJ-VGSWGCGISA-N
XLogP1.97
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate (CID 166615939) is methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate is COC(=O)c1c(N2C[C@H]3CN(C(C)=O)C[C@@]3(CN(C)C)C2)noc1-c1ccccc1.
What is the InChIKey of methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is LPJOUHCIDXJWRJ-VGSWGCGISA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15(27)25-10-17-11-26(14-22(17,13-25)12-24(2)3)20-18(21(28)29-4)19(30-23-20)16-8-6-5-7-9-16/h5-9,17H,10-14H2,1-4H3/t17-,22+/m1/s1.
What are the key properties of methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate?
methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 166615939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).