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

C15H26N2O4 — CID 162394078

IUPAC2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
SMILESCOC(=O)[C@@]12CCN(C)C[C@@H]1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H26N2O4/c1-14(2,3)21-13(19)17-9-11-8-16(4)7-6-15(11,10-17)12(18)20-5/h11H,6-10H2,1-5H3/t11-,15-/m1/s1
InChIKeyRJOGUCMOQSTGNA-IAQYHMDHSA-N
MW298.38 g/mol
LogP1.35
Rot. Bonds1

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

2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate (PubChem CID 162394078) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
PubChem CID162394078
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
SMILESCOC(=O)[C@@]12CCN(C)C[C@@H]1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H26N2O4/c1-14(2,3)21-13(19)17-9-11-8-16(4)7-6-15(11,10-17)12(18)20-5/h11H,6-10H2,1-5H3/t11-,15-/m1/s1
InChIKeyRJOGUCMOQSTGNA-IAQYHMDHSA-N
XLogP1.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-O-tert-butyl 4-O-methyl 4-(1-methylpiperidin-4-yl)piperidine-1,4-dicarboxylate
CID 175203279
tert-butyl 7a-(hydroxymethyl)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 172643087
2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
CID 123240924
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate
CID 177327200
2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
CID 165440450
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
CID 14661831
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
2-O-tert-butyl 7a-O-ethyl (3aR,7aS)-3,3a,4,5,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
CID 71305549

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate (CID 162394078) is 2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate is COC(=O)[C@@]12CCN(C)C[C@@H]1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate?
The InChIKey is RJOGUCMOQSTGNA-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-14(2,3)21-13(19)17-9-11-8-16(4)7-6-15(11,10-17)12(18)20-5/h11H,6-10H2,1-5H3/t11-,15-/m1/s1.
What are the key properties of 2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate?
2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate has a molecular weight of 298.38 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate is sourced from PubChem (CID 162394078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).