(3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one

C9H14N2O — CID 99944912

IUPAC(3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one
SMILESO=C1[C@@H]2NCC[C@H]2[C@@H]2CCCN12
InChIInChI=1S/C9H14N2O/c12-9-8-6(3-4-10-8)7-2-1-5-11(7)9/h6-8,10H,1-5H2/t6-,7-,8+/m0/s1
InChIKeyNCJKHZKRPZWDPY-BIIVOSGPSA-N
MW166.22 g/mol
LogP-0.03
Rot. Bonds

About (3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one

(3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one (PubChem CID 99944912) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one.

Molecular Properties

Compound Name(3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one
PubChem CID99944912
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one
SMILESO=C1[C@@H]2NCC[C@H]2[C@@H]2CCCN12
InChIInChI=1S/C9H14N2O/c12-9-8-6(3-4-10-8)7-2-1-5-11(7)9/h6-8,10H,1-5H2/t6-,7-,8+/m0/s1
InChIKeyNCJKHZKRPZWDPY-BIIVOSGPSA-N
XLogP-0.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one?
The IUPAC name of (3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one (CID 99944912) is (3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one.
What is the SMILES notation for (3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one?
The canonical SMILES for (3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one is O=C1[C@@H]2NCC[C@H]2[C@@H]2CCCN12.
What is the InChIKey of (3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one?
The InChIKey is NCJKHZKRPZWDPY-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H14N2O/c12-9-8-6(3-4-10-8)7-2-1-5-11(7)9/h6-8,10H,1-5H2/t6-,7-,8+/m0/s1.
What are the key properties of (3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one?
(3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one has a molecular weight of 166.22 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,8aR)-2,3,3a,3b,4,5,6,8a-octahydro-1H-pyrrolo[3,2-a]pyrrolizin-8-one is sourced from PubChem (CID 99944912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).