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

C16H27NO2 — CID 43087285

IUPACmethyl 3-[1-(1-adamantyl)ethylamino]propanoate
SMILESCOC(=O)CCNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NO2/c1-11(17-4-3-15(18)19-2)16-8-12-5-13(9-16)7-14(6-12)10-16/h11-14,17H,3-10H2,1-2H3
InChIKeyNZKBMBURDLOEAZ-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.74
Rot. Bonds5

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

methyl 3-[1-(1-adamantyl)ethylamino]propanoate (PubChem CID 43087285) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is methyl 3-[1-(1-adamantyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(1-adamantyl)ethylamino]propanoate
PubChem CID43087285
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Namemethyl 3-[1-(1-adamantyl)ethylamino]propanoate
SMILESCOC(=O)CCNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NO2/c1-11(17-4-3-15(18)19-2)16-8-12-5-13(9-16)7-14(6-12)10-16/h11-14,17H,3-10H2,1-2H3
InChIKeyNZKBMBURDLOEAZ-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.74
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]propanoate?
The IUPAC name of methyl 3-[1-(1-adamantyl)ethylamino]propanoate (CID 43087285) is methyl 3-[1-(1-adamantyl)ethylamino]propanoate.
What is the SMILES notation for methyl 3-[1-(1-adamantyl)ethylamino]propanoate?
The canonical SMILES for methyl 3-[1-(1-adamantyl)ethylamino]propanoate is COC(=O)CCNC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 3-[1-(1-adamantyl)ethylamino]propanoate?
The InChIKey is NZKBMBURDLOEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-11(17-4-3-15(18)19-2)16-8-12-5-13(9-16)7-14(6-12)10-16/h11-14,17H,3-10H2,1-2H3.
What are the key properties of methyl 3-[1-(1-adamantyl)ethylamino]propanoate?
methyl 3-[1-(1-adamantyl)ethylamino]propanoate has a molecular weight of 265.40 g/mol, XLogP of 2.74, 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]propanoate is sourced from PubChem (CID 43087285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).