1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate

C22H30N2O6 — CID 134999183

IUPAC1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate
SMILESCOC(=O)N1CC[C@H]2[C@@H](C1)C(=O)N(Cc1ccc(OC)cc1)[C@H]2C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O6/c1-22(2,3)30-20(26)18-16-10-11-23(21(27)29-5)13-17(16)19(25)24(18)12-14-6-8-15(28-4)9-7-14/h6-9,16-18H,10-13H2,1-5H3/t16-,17+,18+/m0/s1
InChIKeyPSASUICWHRAVAR-RCCFBDPRSA-N
MW418.49 g/mol
LogP2.45
Rot. Bonds4

About 1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate (PubChem CID 134999183) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate
PubChem CID134999183
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate
SMILESCOC(=O)N1CC[C@H]2[C@@H](C1)C(=O)N(Cc1ccc(OC)cc1)[C@H]2C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O6/c1-22(2,3)30-20(26)18-16-10-11-23(21(27)29-5)13-17(16)19(25)24(18)12-14-6-8-15(28-4)9-7-14/h6-9,16-18H,10-13H2,1-5H3/t16-,17+,18+/m0/s1
InChIKeyPSASUICWHRAVAR-RCCFBDPRSA-N
XLogP2.45
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate (CID 134999183) is 1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate is COC(=O)N1CC[C@H]2[C@@H](C1)C(=O)N(Cc1ccc(OC)cc1)[C@H]2C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate?
The InChIKey is PSASUICWHRAVAR-RCCFBDPRSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-22(2,3)30-20(26)18-16-10-11-23(21(27)29-5)13-17(16)19(25)24(18)12-14-6-8-15(28-4)9-7-14/h6-9,16-18H,10-13H2,1-5H3/t16-,17+,18+/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate has a molecular weight of 418.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate is sourced from PubChem (CID 134999183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).