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

C12H22N2O2 — CID 20637730

IUPACtert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CNCC[C@H]2C1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-9-4-5-13-6-10(9)8-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyCQJSNQCNXVJXDM-VHSXEESVSA-N
MW226.32 g/mol
LogP1.46
Rot. Bonds

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

tert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 20637730) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID20637730
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CNCC[C@H]2C1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-9-4-5-13-6-10(9)8-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyCQJSNQCNXVJXDM-VHSXEESVSA-N
XLogP1.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-Boc-3-(aminomethyl)piperidine
CID 2756483
1-Boc-octahydropyrrolo(3,4-b)pyridine
CID 22562202
Tert-butyl 3-(piperidin-4-yl)pyrrolidine-1-carboxylate
CID 16228837
tert-Butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate
CID 1502022
tert-butyl N-methyl-N-(piperidin-4-ylmethyl)carbamate
CID 23004743
tert-Butyl 4-((methylamino)methyl)piperidine-1-carboxylate
CID 21934652
tert-butyl N-methyl-N-[(piperidin-3-yl)methyl]carbamate
CID 23004744
tert-Butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate
CID 1502023
(4aS,7aS)-tert-Butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 1519435
rac-tert-butyl (3aR,7aS)-octahydro-1H-pyrrolo(3,4-c)pyridine-5-carboxylate
CID 1519441
Tert-butyl 2-(piperidin-3-yl)pyrrolidine-1-carboxylate
CID 16228807
1,1-Dimethylethyl 2-(4-piperidinyl)-1-pyrrolidinecarboxylate
CID 16228838

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate (CID 20637730) is tert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CNCC[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is CQJSNQCNXVJXDM-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-9-4-5-13-6-10(9)8-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 20637730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).