(4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate

C20H38N4O2 — CID 161427506

IUPAC(4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2CNC[C@@H]21.CN1CCC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C12H22N2O2.C8H16N2/c1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14;1-10-4-2-3-7-5-9-6-8(7)10/h9-10,13H,4-8H2,1-3H3;7-9H,2-6H2,1H3/t9-,10+;7-,8+/m11/s1
InChIKeyVXOIBXOGTWDNBE-WGVOWMLASA-N
MW366.55 g/mol
LogP1.91
Rot. Bonds

About (4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate

(4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate (PubChem CID 161427506) has the molecular formula C20H38N4O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name(4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
PubChem CID161427506
Molecular FormulaC20H38N4O2
Molecular Weight366.55 g/mol
Exact Mass366.30
IUPAC Name(4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2CNC[C@@H]21.CN1CCC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C12H22N2O2.C8H16N2/c1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14;1-10-4-2-3-7-5-9-6-8(7)10/h9-10,13H,4-8H2,1-3H3;7-9H,2-6H2,1H3/t9-,10+;7-,8+/m11/s1
InChIKeyVXOIBXOGTWDNBE-WGVOWMLASA-N
XLogP1.91
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid
CID 156758123
tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782
tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate
CID 95387190
methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 89278598
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;methanol
CID 144976875
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate
CID 83671533
tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate
CID 58739337
tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 155324247

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of (4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate (CID 161427506) is (4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for (4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for (4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]2CNC[C@@H]21.CN1CCC[C@@H]2CNC[C@@H]21.
What is the InChIKey of (4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is VXOIBXOGTWDNBE-WGVOWMLASA-N. The full InChI is InChI=1S/C12H22N2O2.C8H16N2/c1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14;1-10-4-2-3-7-5-9-6-8(7)10/h9-10,13H,4-8H2,1-3H3;7-9H,2-6H2,1H3/t9-,10+;7-,8+/m11/s1.
What are the key properties of (4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate?
(4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 366.55 g/mol, XLogP of 1.91, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 161427506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).