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

C15H25NO2 — CID 4859088

IUPACmethyl 3-[1-adamantyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25NO2/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
InChIKeyVRWAPJSVAKBZKE-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.45
Rot. Bonds4

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

methyl 3-[1-adamantyl(methyl)amino]propanoate (PubChem CID 4859088) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is methyl 3-[1-adamantyl(methyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-adamantyl(methyl)amino]propanoate
PubChem CID4859088
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Namemethyl 3-[1-adamantyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25NO2/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
InChIKeyVRWAPJSVAKBZKE-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.45
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?
The IUPAC name of methyl 3-[1-adamantyl(methyl)amino]propanoate (CID 4859088) is methyl 3-[1-adamantyl(methyl)amino]propanoate.
What is the SMILES notation for methyl 3-[1-adamantyl(methyl)amino]propanoate?
The canonical SMILES for methyl 3-[1-adamantyl(methyl)amino]propanoate is COC(=O)CCN(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 3-[1-adamantyl(methyl)amino]propanoate?
The InChIKey is VRWAPJSVAKBZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/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.
What are the key properties of methyl 3-[1-adamantyl(methyl)amino]propanoate?
methyl 3-[1-adamantyl(methyl)amino]propanoate has a molecular weight of 251.37 g/mol, XLogP of 2.45, 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 is sourced from PubChem (CID 4859088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).