ethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate

C16H25NO3 — CID 60894484

IUPACethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO3/c1-3-20-15(19)14(18)17-10(2)16-7-11-4-12(8-16)6-13(5-11)9-16/h10-13H,3-9H2,1-2H3,(H,17,18)
InChIKeyMQWVPIFYOFPXIC-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.27
Rot. Bonds3

About ethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate

ethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate (PubChem CID 60894484) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate
PubChem CID60894484
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO3/c1-3-20-15(19)14(18)17-10(2)16-7-11-4-12(8-16)6-13(5-11)9-16/h10-13H,3-9H2,1-2H3,(H,17,18)
InChIKeyMQWVPIFYOFPXIC-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate (CID 60894484) is ethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate is CCOC(=O)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate?
The InChIKey is MQWVPIFYOFPXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-20-15(19)14(18)17-10(2)16-7-11-4-12(8-16)6-13(5-11)9-16/h10-13H,3-9H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate?
ethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate has a molecular weight of 279.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(1-adamantyl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 60894484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).