[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate

C21H27NO4 — CID 16540227

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO4/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)22-19(24)12-26-20(25)17-4-2-3-5-18(17)23/h2-5,13-16,23H,6-12H2,1H3,(H,22,24)
InChIKeyOBFZVPRWFGISJF-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.27
Rot. Bonds5

About [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 16540227) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
PubChem CID16540227
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO4/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)22-19(24)12-26-20(25)17-4-2-3-5-18(17)23/h2-5,13-16,23H,6-12H2,1H3,(H,22,24)
InChIKeyOBFZVPRWFGISJF-UHFFFAOYSA-N
XLogP3.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7229133
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859807
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916300
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796052
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662984
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662974
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
CID 5168894

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate (CID 16540227) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate is CC(NC(=O)COC(=O)c1ccccc1O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is OBFZVPRWFGISJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)22-19(24)12-26-20(25)17-4-2-3-5-18(17)23/h2-5,13-16,23H,6-12H2,1H3,(H,22,24).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 357.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 16540227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).