(4-acetamidophenyl) adamantane-1-carboxylate

C19H23NO3 — CID 51152656

IUPAC(4-acetamidophenyl) adamantane-1-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H23NO3/c1-12(21)20-16-2-4-17(5-3-16)23-18(22)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-11H2,1H3,(H,20,21)
InChIKeyCPXFTALYZLDJRI-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.77
Rot. Bonds3

About (4-acetamidophenyl) adamantane-1-carboxylate

(4-acetamidophenyl) adamantane-1-carboxylate (PubChem CID 51152656) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (4-acetamidophenyl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl) adamantane-1-carboxylate
PubChem CID51152656
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(4-acetamidophenyl) adamantane-1-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H23NO3/c1-12(21)20-16-2-4-17(5-3-16)23-18(22)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-11H2,1H3,(H,20,21)
InChIKeyCPXFTALYZLDJRI-UHFFFAOYSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.77
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

[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219
[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate
CID 129035738
[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate
CID 2827380
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
(4-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873763
(6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride
CID 2829061
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
4-acetamido-N-(1-adamantyl)benzamide
CID 7732501
[4-(4-methylphenoxy)phenyl] tricyclo[3.3.1.03,7]nonane-1-carboxylate
CID 163967675
(1S,8R)-N-(4-methoxyphenyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
CID 935322
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) adamantane-1-carboxylate?
The IUPAC name of (4-acetamidophenyl) adamantane-1-carboxylate (CID 51152656) is (4-acetamidophenyl) adamantane-1-carboxylate.
What is the SMILES notation for (4-acetamidophenyl) adamantane-1-carboxylate?
The canonical SMILES for (4-acetamidophenyl) adamantane-1-carboxylate is CC(=O)Nc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (4-acetamidophenyl) adamantane-1-carboxylate?
The InChIKey is CPXFTALYZLDJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12(21)20-16-2-4-17(5-3-16)23-18(22)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-11H2,1H3,(H,20,21).
What are the key properties of (4-acetamidophenyl) adamantane-1-carboxylate?
(4-acetamidophenyl) adamantane-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) adamantane-1-carboxylate is sourced from PubChem (CID 51152656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).