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

C18H31NO2 — CID 63488758

IUPACethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-4-21-17(20)12(2)11-19-13(3)18-8-14-5-15(9-18)7-16(6-14)10-18/h12-16,19H,4-11H2,1-3H3
InChIKeyGHSVJIITCJDJFH-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.38
Rot. Bonds6

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

ethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate (PubChem CID 63488758) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is ethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate
PubChem CID63488758
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Nameethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-4-21-17(20)12(2)11-19-13(3)18-8-14-5-15(9-18)7-16(6-14)10-18/h12-16,19H,4-11H2,1-3H3
InChIKeyGHSVJIITCJDJFH-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.38
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]-2-methylpropanoate?
The IUPAC name of ethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate (CID 63488758) is ethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate is CCOC(=O)C(C)CNC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate?
The InChIKey is GHSVJIITCJDJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-21-17(20)12(2)11-19-13(3)18-8-14-5-15(9-18)7-16(6-14)10-18/h12-16,19H,4-11H2,1-3H3.
What are the key properties of ethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate?
ethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate has a molecular weight of 293.45 g/mol, XLogP of 3.38, 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]-2-methylpropanoate is sourced from PubChem (CID 63488758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).