(8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C13H22N2O2 — CID 102561157

IUPAC(8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCC(N1C(=O)[C@H]2CCCCN2C1=O)C(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-9(13(2,3)4)15-11(16)10-7-5-6-8-14(10)12(15)17/h9-10H,5-8H2,1-4H3/t9?,10-/m1/s1
InChIKeyHNGIKNPBVPKBDR-QVDQXJPCSA-N
MW238.33 g/mol
LogP2.24
Rot. Bonds1

About (8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

(8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 102561157) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name(8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID102561157
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCC(N1C(=O)[C@H]2CCCCN2C1=O)C(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-9(13(2,3)4)15-11(16)10-7-5-6-8-14(10)12(15)17/h9-10H,5-8H2,1-4H3/t9?,10-/m1/s1
InChIKeyHNGIKNPBVPKBDR-QVDQXJPCSA-N
XLogP2.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of (8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 102561157) is (8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for (8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for (8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is CC(N1C(=O)[C@H]2CCCCN2C1=O)C(C)(C)C.
What is the InChIKey of (8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is HNGIKNPBVPKBDR-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(13(2,3)4)15-11(16)10-7-5-6-8-14(10)12(15)17/h9-10H,5-8H2,1-4H3/t9?,10-/m1/s1.
What are the key properties of (8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
(8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 238.33 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-(3,3-dimethylbutan-2-yl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 102561157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).