[4-(1-adamantyl)phenyl] 3-acetamidopropanoate

C21H27NO3 — CID 8892036

IUPAC[4-(1-adamantyl)phenyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO3/c1-14(23)22-7-6-20(24)25-19-4-2-18(3-5-19)21-11-15-8-16(12-21)10-17(9-15)13-21/h2-5,15-17H,6-13H2,1H3,(H,22,23)
InChIKeyZNIPHKUYJZTJSY-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.59
Rot. Bonds5

About [4-(1-adamantyl)phenyl] 3-acetamidopropanoate

[4-(1-adamantyl)phenyl] 3-acetamidopropanoate (PubChem CID 8892036) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [4-(1-adamantyl)phenyl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[4-(1-adamantyl)phenyl] 3-acetamidopropanoate
PubChem CID8892036
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[4-(1-adamantyl)phenyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO3/c1-14(23)22-7-6-20(24)25-19-4-2-18(3-5-19)21-11-15-8-16(12-21)10-17(9-15)13-21/h2-5,15-17H,6-13H2,1H3,(H,22,23)
InChIKeyZNIPHKUYJZTJSY-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-adamantyl)phenyl] N-propylcarbamate
CID 5154049
phenyl 3-acetamidopropanoate
CID 13317977
methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate
CID 75402925
phenyl 4-(adamantane-1-carbonylamino)butanoate
CID 18281096
[4-(1-adamantyl)phenyl] N-(benzenesulfonyl)carbamate
CID 4043567
[2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59814183
ethyl (E)-4-[4-(1-adamantyl)phenoxy]but-2-enoate
CID 70637851
2-[4-(1-adamantyl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 4071679
2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 4798626
(4-acetamidophenyl) adamantane-1-carboxylate
CID 51152656
N-[4-(1-adamantyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133201667
2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 126668079

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)phenyl] 3-acetamidopropanoate?
The IUPAC name of [4-(1-adamantyl)phenyl] 3-acetamidopropanoate (CID 8892036) is [4-(1-adamantyl)phenyl] 3-acetamidopropanoate.
What is the SMILES notation for [4-(1-adamantyl)phenyl] 3-acetamidopropanoate?
The canonical SMILES for [4-(1-adamantyl)phenyl] 3-acetamidopropanoate is CC(=O)NCCC(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [4-(1-adamantyl)phenyl] 3-acetamidopropanoate?
The InChIKey is ZNIPHKUYJZTJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-14(23)22-7-6-20(24)25-19-4-2-18(3-5-19)21-11-15-8-16(12-21)10-17(9-15)13-21/h2-5,15-17H,6-13H2,1H3,(H,22,23).
What are the key properties of [4-(1-adamantyl)phenyl] 3-acetamidopropanoate?
[4-(1-adamantyl)phenyl] 3-acetamidopropanoate has a molecular weight of 341.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)phenyl] 3-acetamidopropanoate is sourced from PubChem (CID 8892036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).