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

C17H23N3O4 — CID 86582410

IUPAC1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide
SMILESNC(=O)C1CC=CN1C(=O)/C(=N/O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H23N3O4/c18-14(21)12-2-1-3-20(12)15(22)13(19-24)16-5-10-4-11(6-16)8-17(23,7-10)9-16/h1,3,10-12,23-24H,2,4-9H2,(H2,18,21)/b19-13-
InChIKeyMXAILFLWDAEMTO-UYRXBGFRSA-N
MW333.39 g/mol
LogP0.75
Rot. Bonds3

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

1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide (PubChem CID 86582410) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide
PubChem CID86582410
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide
SMILESNC(=O)C1CC=CN1C(=O)/C(=N/O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H23N3O4/c18-14(21)12-2-1-3-20(12)15(22)13(19-24)16-5-10-4-11(6-16)8-17(23,7-10)9-16/h1,3,10-12,23-24H,2,4-9H2,(H2,18,21)/b19-13-
InChIKeyMXAILFLWDAEMTO-UYRXBGFRSA-N
XLogP0.75
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide?
The IUPAC name of 1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide (CID 86582410) is 1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide.
What is the SMILES notation for 1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide?
The canonical SMILES for 1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide is NC(=O)C1CC=CN1C(=O)/C(=N/O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide?
The InChIKey is MXAILFLWDAEMTO-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H23N3O4/c18-14(21)12-2-1-3-20(12)15(22)13(19-24)16-5-10-4-11(6-16)8-17(23,7-10)9-16/h1,3,10-12,23-24H,2,4-9H2,(H2,18,21)/b19-13-.
What are the key properties of 1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide?
1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-(3-hydroxy-1-adamantyl)-2-hydroxyiminoacetyl]-2,3-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 86582410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).