2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate

C22H31NO4 — CID 91397540

IUPAC2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate
SMILESCC(C)(OC(=O)CCNc1ccc(OO)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31NO4/c1-21(2,22-12-15-9-16(13-22)11-17(10-15)14-22)26-20(24)7-8-23-18-3-5-19(27-25)6-4-18/h3-6,15-17,23,25H,7-14H2,1-2H3
InChIKeyXOQPWBKOADXOTP-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.88
Rot. Bonds7

About 2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate

2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate (PubChem CID 91397540) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate
PubChem CID91397540
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate
SMILESCC(C)(OC(=O)CCNc1ccc(OO)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31NO4/c1-21(2,22-12-15-9-16(13-22)11-17(10-15)14-22)26-20(24)7-8-23-18-3-5-19(27-25)6-4-18/h3-6,15-17,23,25H,7-14H2,1-2H3
InChIKeyXOQPWBKOADXOTP-UHFFFAOYSA-N
XLogP4.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate 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)propan-2-yl 3-(4-hydroperoxyanilino)propanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate (CID 91397540) is 2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate is CC(C)(OC(=O)CCNc1ccc(OO)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate?
The InChIKey is XOQPWBKOADXOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-21(2,22-12-15-9-16(13-22)11-17(10-15)14-22)26-20(24)7-8-23-18-3-5-19(27-25)6-4-18/h3-6,15-17,23,25H,7-14H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate?
2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate has a molecular weight of 373.49 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate is sourced from PubChem (CID 91397540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).