[2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate

C21H27NO3 — CID 3404486

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCCc1ccccc1
InChIInChI=1S/C21H27NO3/c23-19(22-7-6-15-4-2-1-3-5-15)14-25-20(24)21-11-16-8-17(12-21)10-18(9-16)13-21/h1-5,16-18H,6-14H2,(H,22,23)
InChIKeyXOOXNWGRMZVHBF-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.10
Rot. Bonds6

About [2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate (PubChem CID 3404486) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate
PubChem CID3404486
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCCc1ccccc1
InChIInChI=1S/C21H27NO3/c23-19(22-7-6-15-4-2-1-3-5-15)14-25-20(24)21-11-16-8-17(12-21)10-18(9-16)13-21/h1-5,16-18H,6-14H2,(H,22,23)
InChIKeyXOOXNWGRMZVHBF-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 4395063
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 4844996
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(2-fluorophenyl)acetate
CID 8661334
Methyl 2-(adamantanylcarbonylamino)-3-phenylpropanoate
CID 466382
methyl N-{[3-(4-methylphenyl)-1-adamantyl]carbonyl}alaninate
CID 3369429
[2-(Benzylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2365335
N-(1-adamantylacetyl)phenylalanine
CID 2771100
N-(2-methoxyethyl)-3-phenyl-1-adamantanecarboxamide
CID 2953540
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,3-diphenylpropanoate
CID 3253072
[2-Oxo-2-(2-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 3612465
[2-Oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4171405
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 4321190

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate (CID 3404486) is [2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate?
The InChIKey is XOOXNWGRMZVHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c23-19(22-7-6-15-4-2-1-3-5-15)14-25-20(24)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-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] adamantane-1-carboxylate is sourced from PubChem (CID 3404486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).