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

C12H20N2O3 — CID 71306008

IUPACtert-butyl (3aS,7aS)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(=O)NC[C@H]2C1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-6-8-4-10(15)13-5-9(8)7-14/h8-9H,4-7H2,1-3H3,(H,13,15)/t8-,9+/m1/s1
InChIKeyZRLSHURDLKOJJN-BDAKNGLRSA-N
MW240.30 g/mol
LogP0.99
Rot. Bonds

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

tert-butyl (3aS,7aS)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 71306008) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl (3aS,7aS)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aS)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID71306008
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl (3aS,7aS)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(=O)NC[C@H]2C1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-6-8-4-10(15)13-5-9(8)7-14/h8-9H,4-7H2,1-3H3,(H,13,15)/t8-,9+/m1/s1
InChIKeyZRLSHURDLKOJJN-BDAKNGLRSA-N
XLogP0.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.99
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)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl (3aS,7aS)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 71306008) is tert-butyl (3aS,7aS)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aS)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aS)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC(=O)NC[C@H]2C1.
What is the InChIKey of tert-butyl (3aS,7aS)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is ZRLSHURDLKOJJN-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-6-8-4-10(15)13-5-9(8)7-14/h8-9H,4-7H2,1-3H3,(H,13,15)/t8-,9+/m1/s1.
What are the key properties of tert-butyl (3aS,7aS)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl (3aS,7aS)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 0.99, 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)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 71306008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).