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

C12H22N2O2 — CID 86332689

IUPACtert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-10(9)8-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyWWVFPVXAOTXXOG-VHSXEESVSA-N
MW226.32 g/mol
LogP1.61
Rot. Bonds

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

tert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate (PubChem CID 86332689) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate
PubChem CID86332689
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-10(9)8-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyWWVFPVXAOTXXOG-VHSXEESVSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate (CID 86332689) is tert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate?
The InChIKey is WWVFPVXAOTXXOG-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-10(9)8-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate?
tert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 86332689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).