[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate

C28H33NO3 — CID 7703887

IUPAC[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
SMILESC[C@@H](NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H33NO3/c1-19(28-15-21-11-22(16-28)13-23(12-21)17-28)29-26(30)18-32-27(31)14-20-7-9-25(10-8-20)24-5-3-2-4-6-24/h2-10,19,21-23H,11-18H2,1H3,(H,29,30)/t19-,21?,22?,23?,28?/m1/s1
InChIKeyWLQLTCPUEFBLOR-FRYXCQQQSA-N
MW431.58 g/mol
LogP5.16
Rot. Bonds7

About [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate (PubChem CID 7703887) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
PubChem CID7703887
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
SMILESC[C@@H](NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H33NO3/c1-19(28-15-21-11-22(16-28)13-23(12-21)17-28)29-26(30)18-32-27(31)14-20-7-9-25(10-8-20)24-5-3-2-4-6-24/h2-10,19,21-23H,11-18H2,1H3,(H,29,30)/t19-,21?,22?,23?,28?/m1/s1
InChIKeyWLQLTCPUEFBLOR-FRYXCQQQSA-N
XLogP5.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759013
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750244
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724671
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7664572
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7229133
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871042
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169318
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 8000690
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991478

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate (CID 7703887) is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The canonical SMILES for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate is C[C@@H](NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The InChIKey is WLQLTCPUEFBLOR-FRYXCQQQSA-N. The full InChI is InChI=1S/C28H33NO3/c1-19(28-15-21-11-22(16-28)13-23(12-21)17-28)29-26(30)18-32-27(31)14-20-7-9-25(10-8-20)24-5-3-2-4-6-24/h2-10,19,21-23H,11-18H2,1H3,(H,29,30)/t19-,21?,22?,23?,28?/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate has a molecular weight of 431.58 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 7703887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).