phenyl 4-(adamantane-1-carbonylamino)butanoate

C21H27NO3 — CID 18281096

IUPACphenyl 4-(adamantane-1-carbonylamino)butanoate
SMILESO=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Oc1ccccc1
InChIInChI=1S/C21H27NO3/c23-19(25-18-5-2-1-3-6-18)7-4-8-22-20(24)21-12-15-9-16(13-21)11-17(10-15)14-21/h1-3,5-6,15-17H,4,7-14H2,(H,22,24)
InChIKeyBTJWFVLLLSAJAE-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.70
Rot. Bonds6

About phenyl 4-(adamantane-1-carbonylamino)butanoate

phenyl 4-(adamantane-1-carbonylamino)butanoate (PubChem CID 18281096) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is phenyl 4-(adamantane-1-carbonylamino)butanoate.

Molecular Properties

Compound Namephenyl 4-(adamantane-1-carbonylamino)butanoate
PubChem CID18281096
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namephenyl 4-(adamantane-1-carbonylamino)butanoate
SMILESO=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Oc1ccccc1
InChIInChI=1S/C21H27NO3/c23-19(25-18-5-2-1-3-6-18)7-4-8-22-20(24)21-12-15-9-16(13-21)11-17(10-15)14-21/h1-3,5-6,15-17H,4,7-14H2,(H,22,24)
InChIKeyBTJWFVLLLSAJAE-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenyl 4-(adamantane-1-carbonylamino)butanoate 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 phenyl 4-(adamantane-1-carbonylamino)butanoate?
The IUPAC name of phenyl 4-(adamantane-1-carbonylamino)butanoate (CID 18281096) is phenyl 4-(adamantane-1-carbonylamino)butanoate.
What is the SMILES notation for phenyl 4-(adamantane-1-carbonylamino)butanoate?
The canonical SMILES for phenyl 4-(adamantane-1-carbonylamino)butanoate is O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Oc1ccccc1.
What is the InChIKey of phenyl 4-(adamantane-1-carbonylamino)butanoate?
The InChIKey is BTJWFVLLLSAJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c23-19(25-18-5-2-1-3-6-18)7-4-8-22-20(24)21-12-15-9-16(13-21)11-17(10-15)14-21/h1-3,5-6,15-17H,4,7-14H2,(H,22,24).
What are the key properties of phenyl 4-(adamantane-1-carbonylamino)butanoate?
phenyl 4-(adamantane-1-carbonylamino)butanoate has a molecular weight of 341.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(adamantane-1-carbonylamino)butanoate is sourced from PubChem (CID 18281096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).