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

C17H29NO2 — CID 43398453

IUPACmethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO2/c1-11(16(19)20-3)10-18-12(2)17-7-13-4-14(8-17)6-15(5-13)9-17/h11-15,18H,4-10H2,1-3H3
InChIKeyFUCICVWHBUHWSO-UHFFFAOYSA-N
MW279.42 g/mol
LogP2.99
Rot. Bonds5

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

methyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate (PubChem CID 43398453) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is methyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate
PubChem CID43398453
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Namemethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO2/c1-11(16(19)20-3)10-18-12(2)17-7-13-4-14(8-17)6-15(5-13)9-17/h11-15,18H,4-10H2,1-3H3
InChIKeyFUCICVWHBUHWSO-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate (CID 43398453) is methyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate is COC(=O)C(C)CNC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate?
The InChIKey is FUCICVWHBUHWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-11(16(19)20-3)10-18-12(2)17-7-13-4-14(8-17)6-15(5-13)9-17/h11-15,18H,4-10H2,1-3H3.
What are the key properties of methyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate?
methyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate has a molecular weight of 279.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate is sourced from PubChem (CID 43398453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).