ethyl 3-[2-(1-adamantyl)ethylamino]propanoate

C17H29NO2 — CID 60647896

IUPACethyl 3-[2-(1-adamantyl)ethylamino]propanoate
SMILESCCOC(=O)CCNCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO2/c1-2-20-16(19)3-5-18-6-4-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15,18H,2-12H2,1H3
InChIKeyQQDXCIRYKCOORW-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.14
Rot. Bonds7

About ethyl 3-[2-(1-adamantyl)ethylamino]propanoate

ethyl 3-[2-(1-adamantyl)ethylamino]propanoate (PubChem CID 60647896) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is ethyl 3-[2-(1-adamantyl)ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(1-adamantyl)ethylamino]propanoate
PubChem CID60647896
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Nameethyl 3-[2-(1-adamantyl)ethylamino]propanoate
SMILESCCOC(=O)CCNCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO2/c1-2-20-16(19)3-5-18-6-4-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15,18H,2-12H2,1H3
InChIKeyQQDXCIRYKCOORW-UHFFFAOYSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1-adamantyl)ethylamino]propanoate?
The IUPAC name of ethyl 3-[2-(1-adamantyl)ethylamino]propanoate (CID 60647896) is ethyl 3-[2-(1-adamantyl)ethylamino]propanoate.
What is the SMILES notation for ethyl 3-[2-(1-adamantyl)ethylamino]propanoate?
The canonical SMILES for ethyl 3-[2-(1-adamantyl)ethylamino]propanoate is CCOC(=O)CCNCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 3-[2-(1-adamantyl)ethylamino]propanoate?
The InChIKey is QQDXCIRYKCOORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-2-20-16(19)3-5-18-6-4-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15,18H,2-12H2,1H3.
What are the key properties of ethyl 3-[2-(1-adamantyl)ethylamino]propanoate?
ethyl 3-[2-(1-adamantyl)ethylamino]propanoate has a molecular weight of 279.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1-adamantyl)ethylamino]propanoate is sourced from PubChem (CID 60647896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).