[2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate

C21H27NO3 — CID 3433290

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(COC(=O)CCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3/c23-19(14-25-20(24)7-6-15-4-2-1-3-5-15)22-21-11-16-8-17(12-21)10-18(9-16)13-21/h1-5,16-18H,6-14H2,(H,22,23)
InChIKeyWAEYIXVSRXNIJN-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.25
Rot. Bonds6

About [2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate

[2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate (PubChem CID 3433290) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate
PubChem CID3433290
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(COC(=O)CCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3/c23-19(14-25-20(24)7-6-15-4-2-1-3-5-15)22-21-11-16-8-17(12-21)10-18(9-16)13-21/h1-5,16-18H,6-14H2,(H,22,23)
InChIKeyWAEYIXVSRXNIJN-UHFFFAOYSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Adamantan-1-ylamino)-2-oxoethyl 2-hydroxy-2-phenylacetate
CID 2997923
2-Oxo-2-[(2-phenylethyl)amino]ethyl 1-adamantanecarboxylate
CID 3404486
[2-Oxo-2-(2-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 3612465
[2-Oxo-2-(3-phenylpropylamino)ethyl] adamantane-1-carboxylate
CID 4437478
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate
CID 4640016
[2-(1-Adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 5196230
2-(Benzylamino)-2-oxoethyl 1-adamantanecarboxylate
CID 4251907
[2-(1-Adamantylamino)-2-oxoethyl] benzoate
CID 4785151
[2-(1-Adamantylamino)-2-oxoethyl] 2-phenylacetate
CID 3502663
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 4149976
[1-(Tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate
CID 171342570
[2-(Cyclohexylamino)-2-oxoethyl] 2,2-diphenylacetate
CID 2346979

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate (CID 3433290) is [2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate is O=C(COC(=O)CCc1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is WAEYIXVSRXNIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c23-19(14-25-20(24)7-6-15-4-2-1-3-5-15)22-21-11-16-8-17(12-21)10-18(9-16)13-21/h1-5,16-18H,6-14H2,(H,22,23).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate?
[2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 341.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 3433290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).