pentyl 4-(adamantane-1-carbonylamino)butanoate

C20H33NO3 — CID 11416405

IUPACpentyl 4-(adamantane-1-carbonylamino)butanoate
SMILESCCCCCOC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H33NO3/c1-2-3-4-8-24-18(22)6-5-7-21-19(23)20-12-15-9-16(13-20)11-17(10-15)14-20/h15-17H,2-14H2,1H3,(H,21,23)
InChIKeyHTANEYSVDWYDCX-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.83
Rot. Bonds9

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

pentyl 4-(adamantane-1-carbonylamino)butanoate (PubChem CID 11416405) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is pentyl 4-(adamantane-1-carbonylamino)butanoate.

Molecular Properties

Compound Namepentyl 4-(adamantane-1-carbonylamino)butanoate
PubChem CID11416405
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Namepentyl 4-(adamantane-1-carbonylamino)butanoate
SMILESCCCCCOC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H33NO3/c1-2-3-4-8-24-18(22)6-5-7-21-19(23)20-12-15-9-16(13-20)11-17(10-15)14-20/h15-17H,2-14H2,1H3,(H,21,23)
InChIKeyHTANEYSVDWYDCX-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 4-(adamantane-1-carbonylamino)butanoate?
The IUPAC name of pentyl 4-(adamantane-1-carbonylamino)butanoate (CID 11416405) is pentyl 4-(adamantane-1-carbonylamino)butanoate.
What is the SMILES notation for pentyl 4-(adamantane-1-carbonylamino)butanoate?
The canonical SMILES for pentyl 4-(adamantane-1-carbonylamino)butanoate is CCCCCOC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of pentyl 4-(adamantane-1-carbonylamino)butanoate?
The InChIKey is HTANEYSVDWYDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-2-3-4-8-24-18(22)6-5-7-21-19(23)20-12-15-9-16(13-20)11-17(10-15)14-20/h15-17H,2-14H2,1H3,(H,21,23).
What are the key properties of pentyl 4-(adamantane-1-carbonylamino)butanoate?
pentyl 4-(adamantane-1-carbonylamino)butanoate has a molecular weight of 335.49 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(adamantane-1-carbonylamino)butanoate is sourced from PubChem (CID 11416405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).