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

C17H29NO2 — CID 43242738

IUPACethyl 3-[1-(1-adamantyl)ethylamino]propanoate
SMILESCCOC(=O)CCNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO2/c1-3-20-16(19)4-5-18-12(2)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-15,18H,3-11H2,1-2H3
InChIKeyIGTXJSMEDRDRIS-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.13
Rot. Bonds6

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

ethyl 3-[1-(1-adamantyl)ethylamino]propanoate (PubChem CID 43242738) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is ethyl 3-[1-(1-adamantyl)ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(1-adamantyl)ethylamino]propanoate
PubChem CID43242738
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Nameethyl 3-[1-(1-adamantyl)ethylamino]propanoate
SMILESCCOC(=O)CCNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO2/c1-3-20-16(19)4-5-18-12(2)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-15,18H,3-11H2,1-2H3
InChIKeyIGTXJSMEDRDRIS-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(1-adamantyl)ethylamino]propanoate?
The IUPAC name of ethyl 3-[1-(1-adamantyl)ethylamino]propanoate (CID 43242738) is ethyl 3-[1-(1-adamantyl)ethylamino]propanoate.
What is the SMILES notation for ethyl 3-[1-(1-adamantyl)ethylamino]propanoate?
The canonical SMILES for ethyl 3-[1-(1-adamantyl)ethylamino]propanoate is CCOC(=O)CCNC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 3-[1-(1-adamantyl)ethylamino]propanoate?
The InChIKey is IGTXJSMEDRDRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-3-20-16(19)4-5-18-12(2)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-15,18H,3-11H2,1-2H3.
What are the key properties of ethyl 3-[1-(1-adamantyl)ethylamino]propanoate?
ethyl 3-[1-(1-adamantyl)ethylamino]propanoate has a molecular weight of 279.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(1-adamantyl)ethylamino]propanoate is sourced from PubChem (CID 43242738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).