methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate

C16H21NO4 — CID 58226253

IUPACmethyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C(=O)ON=C1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21NO4/c1-20-14(18)13-12(17-21-15(13)19)8-16-5-9-2-10(6-16)4-11(3-9)7-16/h9-11,13H,2-8H2,1H3
InChIKeyHGRRLZADMCUETD-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.29
Rot. Bonds3

About methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate

methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate (PubChem CID 58226253) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate
PubChem CID58226253
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C(=O)ON=C1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21NO4/c1-20-14(18)13-12(17-21-15(13)19)8-16-5-9-2-10(6-16)4-11(3-9)7-16/h9-11,13H,2-8H2,1H3
InChIKeyHGRRLZADMCUETD-UHFFFAOYSA-N
XLogP2.29
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate (CID 58226253) is methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate is COC(=O)C1C(=O)ON=C1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate?
The InChIKey is HGRRLZADMCUETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-14(18)13-12(17-21-15(13)19)8-16-5-9-2-10(6-16)4-11(3-9)7-16/h9-11,13H,2-8H2,1H3.
What are the key properties of methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate?
methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 58226253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).