methyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride

C15H26ClNO2 — CID 44661905

IUPACmethyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride
SMILESCOC(=O)CCN(C)C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C15H25NO2.ClH/c1-16(4-3-14(17)18-2)15-8-11-5-12(9-15)7-13(6-11)10-15;/h11-13H,3-10H2,1-2H3;1H
InChIKeyVJIIDKROKUKFFL-UHFFFAOYSA-N
MW287.83 g/mol
LogP2.87
Rot. Bonds4

About methyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride

methyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride (PubChem CID 44661905) has the molecular formula C15H26ClNO2 and a molecular weight of 287.83 g/mol. Its IUPAC name is methyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride
PubChem CID44661905
Molecular FormulaC15H26ClNO2
Molecular Weight287.83 g/mol
Exact Mass287.17
IUPAC Namemethyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride
SMILESCOC(=O)CCN(C)C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C15H25NO2.ClH/c1-16(4-3-14(17)18-2)15-8-11-5-12(9-15)7-13(6-11)10-15;/h11-13H,3-10H2,1-2H3;1H
InChIKeyVJIIDKROKUKFFL-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.83
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride?
The IUPAC name of methyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride (CID 44661905) is methyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride is COC(=O)CCN(C)C12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of methyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride?
The InChIKey is VJIIDKROKUKFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2.ClH/c1-16(4-3-14(17)18-2)15-8-11-5-12(9-15)7-13(6-11)10-15;/h11-13H,3-10H2,1-2H3;1H.
What are the key properties of methyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride?
methyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride has a molecular weight of 287.83 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-adamantyl(methyl)amino]propanoate;hydrochloride is sourced from PubChem (CID 44661905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).