1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide

C17H22N2O4 — CID 86582260

IUPAC1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide
SMILESNC(=O)C1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H22N2O4/c18-14(21)12-2-1-3-19(12)15(22)13(20)16-5-10-4-11(6-16)8-17(23,7-10)9-16/h1,3,10-12,23H,2,4-9H2,(H2,18,21)
InChIKeyMZWANDJOFJGLCG-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.49
Rot. Bonds3

About 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide

1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide (PubChem CID 86582260) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide
PubChem CID86582260
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide
SMILESNC(=O)C1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H22N2O4/c18-14(21)12-2-1-3-19(12)15(22)13(20)16-5-10-4-11(6-16)8-17(23,7-10)9-16/h1,3,10-12,23H,2,4-9H2,(H2,18,21)
InChIKeyMZWANDJOFJGLCG-UHFFFAOYSA-N
XLogP0.49
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide?
The IUPAC name of 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide (CID 86582260) is 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide.
What is the SMILES notation for 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide?
The canonical SMILES for 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide is NC(=O)C1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide?
The InChIKey is MZWANDJOFJGLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c18-14(21)12-2-1-3-19(12)15(22)13(20)16-5-10-4-11(6-16)8-17(23,7-10)9-16/h1,3,10-12,23H,2,4-9H2,(H2,18,21).
What are the key properties of 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide?
1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 86582260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).