N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide

C12H23N3O — CID 102680557

IUPACN-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCC2CNCC21
InChIInChI=1S/C12H23N3O/c1-12(2,3)14-11(16)15-6-4-5-9-7-13-8-10(9)15/h9-10,13H,4-8H2,1-3H3,(H,14,16)
InChIKeyNEHFKZAXKWLGGA-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.18
Rot. Bonds

About N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide

N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide (PubChem CID 102680557) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
PubChem CID102680557
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC NameN-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCC2CNCC21
InChIInChI=1S/C12H23N3O/c1-12(2,3)14-11(16)15-6-4-5-9-7-13-8-10(9)15/h9-10,13H,4-8H2,1-3H3,(H,14,16)
InChIKeyNEHFKZAXKWLGGA-UHFFFAOYSA-N
XLogP1.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide with MolForge

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Related Compounds

N-ethyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 102680559
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 115695145
methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 89278598
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 22633033
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,2,2-trifluoroethanone
CID 102679386
(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
(7aR)-1-prop-1-en-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 153393083
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone
CID 102679283
N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 107654343
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-2-methylpropanoic acid
CID 65320041
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)hexan-1-one
CID 102679446
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 102679522

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide?
The IUPAC name of N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide (CID 102680557) is N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide?
The canonical SMILES for N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide is CC(C)(C)NC(=O)N1CCCC2CNCC21.
What is the InChIKey of N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide?
The InChIKey is NEHFKZAXKWLGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-12(2,3)14-11(16)15-6-4-5-9-7-13-8-10(9)15/h9-10,13H,4-8H2,1-3H3,(H,14,16).
What are the key properties of N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide?
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide has a molecular weight of 225.34 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide is sourced from PubChem (CID 102680557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).