1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate

C23H32N2O5 — CID 139039520

IUPAC1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-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(C(C)(C)c1ccccc1)[C@@H]2C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O5/c1-22(2,3)30-20(27)18-16-12-13-24(21(28)29-6)14-17(16)19(26)25(18)23(4,5)15-10-8-7-9-11-15/h7-11,16-18H,12-14H2,1-6H3/t16-,17+,18+/m1/s1
InChIKeyHJOIPOIIGDPBGO-SQNIBIBYSA-N
MW416.52 g/mol
LogP3.18
Rot. Bonds3

About 1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate (PubChem CID 139039520) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate
PubChem CID139039520
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-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(C(C)(C)c1ccccc1)[C@@H]2C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O5/c1-22(2,3)30-20(27)18-16-12-13-24(21(28)29-6)14-17(16)19(26)25(18)23(4,5)15-10-8-7-9-11-15/h7-11,16-18H,12-14H2,1-6H3/t16-,17+,18+/m1/s1
InChIKeyHJOIPOIIGDPBGO-SQNIBIBYSA-N
XLogP3.18
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate with MolForge

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Related Compounds

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
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
tert-butyl 3-(2-phenylpropan-2-yl)imidazolidine-1-carboxylate
CID 11822401
tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate
CID 90717717
tert-butyl 4-[5-phenyl-4-(tritylamino)pentyl]piperidine-1-carboxylate
CID 75182187
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871
methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate
CID 125483036
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-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 (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate (CID 139039520) is 1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-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 (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-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 (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-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(C(C)(C)c1ccccc1)[C@@H]2C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate?
The InChIKey is HJOIPOIIGDPBGO-SQNIBIBYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-22(2,3)30-20(27)18-16-12-13-24(21(28)29-6)14-17(16)19(26)25(18)23(4,5)15-10-8-7-9-11-15/h7-11,16-18H,12-14H2,1-6H3/t16-,17+,18+/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate has a molecular weight of 416.52 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl (1S,3aR,7aR)-3-oxo-2-(2-phenylpropan-2-yl)-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate is sourced from PubChem (CID 139039520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).