[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate

C19H23NO3 — CID 122386765

IUPAC[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H23NO3/c20-16-3-1-15(2-4-16)18(22)23-11-17(21)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11,20H2
InChIKeyYDBDJWVITAZVRP-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.21
Rot. Bonds4

About [2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate

[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate (PubChem CID 122386765) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
PubChem CID122386765
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H23NO3/c20-16-3-1-15(2-4-16)18(22)23-11-17(21)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11,20H2
InChIKeyYDBDJWVITAZVRP-UHFFFAOYSA-N
XLogP3.21
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate 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 [2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate (CID 122386765) is [2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate is Nc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate?
The InChIKey is YDBDJWVITAZVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c20-16-3-1-15(2-4-16)18(22)23-11-17(21)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11,20H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate?
[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate has a molecular weight of 313.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 122386765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).