[(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate

C20H27NO3 — CID 164724214

IUPAC[(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate
SMILESCON[C@@H](COC(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO3/c1-23-21-18(13-24-19(22)17-5-3-2-4-6-17)20-10-14-7-15(11-20)9-16(8-14)12-20/h2-6,14-16,18,21H,7-13H2,1H3/t14?,15?,16?,18-,20?/m0/s1
InChIKeyNBRBUMAIHDVCBN-LMFLDHGRSA-N
MW329.44 g/mol
LogP3.58
Rot. Bonds6

About [(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate

[(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate (PubChem CID 164724214) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is [(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate
PubChem CID164724214
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name[(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate
SMILESCON[C@@H](COC(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO3/c1-23-21-18(13-24-19(22)17-5-3-2-4-6-17)20-10-14-7-15(11-20)9-16(8-14)12-20/h2-6,14-16,18,21H,7-13H2,1H3/t14?,15?,16?,18-,20?/m0/s1
InChIKeyNBRBUMAIHDVCBN-LMFLDHGRSA-N
XLogP3.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate 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 [(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate?
The IUPAC name of [(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate (CID 164724214) is [(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate.
What is the SMILES notation for [(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate?
The canonical SMILES for [(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate is CON[C@@H](COC(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate?
The InChIKey is NBRBUMAIHDVCBN-LMFLDHGRSA-N. The full InChI is InChI=1S/C20H27NO3/c1-23-21-18(13-24-19(22)17-5-3-2-4-6-17)20-10-14-7-15(11-20)9-16(8-14)12-20/h2-6,14-16,18,21H,7-13H2,1H3/t14?,15?,16?,18-,20?/m0/s1.
What are the key properties of [(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate?
[(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate has a molecular weight of 329.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1-adamantyl)-2-(methoxyamino)ethyl] benzoate is sourced from PubChem (CID 164724214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).