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

C17H23N3O3 — CID 86582572

IUPAC1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide
SMILES[H]/N=C(\C(=O)N1C=CCC1C(N)=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H23N3O3/c18-13(15(22)20-3-1-2-12(20)14(19)21)16-5-10-4-11(6-16)8-17(23,7-10)9-16/h1,3,10-12,18,23H,2,4-9H2,(H2,19,21)/b18-13+
InChIKeyNLAGHEIHNPKJHT-QGOAFFKASA-N
MW317.39 g/mol
LogP0.94
Rot. Bonds3

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

1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide (PubChem CID 86582572) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide
PubChem CID86582572
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide
SMILES[H]/N=C(\C(=O)N1C=CCC1C(N)=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H23N3O3/c18-13(15(22)20-3-1-2-12(20)14(19)21)16-5-10-4-11(6-16)8-17(23,7-10)9-16/h1,3,10-12,18,23H,2,4-9H2,(H2,19,21)/b18-13+
InChIKeyNLAGHEIHNPKJHT-QGOAFFKASA-N
XLogP0.94
TPSA107.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide?
The IUPAC name of 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide (CID 86582572) is 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide.
What is the SMILES notation for 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide?
The canonical SMILES for 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide is [H]/N=C(\C(=O)N1C=CCC1C(N)=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide?
The InChIKey is NLAGHEIHNPKJHT-QGOAFFKASA-N. The full InChI is InChI=1S/C17H23N3O3/c18-13(15(22)20-3-1-2-12(20)14(19)21)16-5-10-4-11(6-16)8-17(23,7-10)9-16/h1,3,10-12,18,23H,2,4-9H2,(H2,19,21)/b18-13+.
What are the key properties of 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide?
1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 86582572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).