methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate

C17H29NO2 — CID 63468846

IUPACmethyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO2/c1-18(5-3-16(19)20-2)6-4-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,3-12H2,1-2H3
InChIKeyXSBKJTVEORXFDS-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.09
Rot. Bonds6

About methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate

methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate (PubChem CID 63468846) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate
PubChem CID63468846
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Namemethyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO2/c1-18(5-3-16(19)20-2)6-4-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,3-12H2,1-2H3
InChIKeyXSBKJTVEORXFDS-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate?
The IUPAC name of methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate (CID 63468846) is methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate is COC(=O)CCN(C)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate?
The InChIKey is XSBKJTVEORXFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-18(5-3-16(19)20-2)6-4-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,3-12H2,1-2H3.
What are the key properties of methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate?
methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate has a molecular weight of 279.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate is sourced from PubChem (CID 63468846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).