ethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate

C21H35NO4 — CID 23009028

IUPACethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
SMILESCCOC(=O)CCN(CCC(=O)OCC)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H35NO4/c1-3-25-19(23)5-7-22(8-6-20(24)26-4-2)15-21-12-16-9-17(13-21)11-18(10-16)14-21/h16-18H,3-15H2,1-2H3
InChIKeyJSEXDZRBKBRSCV-UHFFFAOYSA-N
MW365.51 g/mol
LogP3.41
Rot. Bonds10

About ethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate

ethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate (PubChem CID 23009028) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is ethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
PubChem CID23009028
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Nameethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
SMILESCCOC(=O)CCN(CCC(=O)OCC)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H35NO4/c1-3-25-19(23)5-7-22(8-6-20(24)26-4-2)15-21-12-16-9-17(13-21)11-18(10-16)14-21/h16-18H,3-15H2,1-2H3
InChIKeyJSEXDZRBKBRSCV-UHFFFAOYSA-N
XLogP3.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of ethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate (CID 23009028) is ethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for ethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate is CCOC(=O)CCN(CCC(=O)OCC)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate?
The InChIKey is JSEXDZRBKBRSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-3-25-19(23)5-7-22(8-6-20(24)26-4-2)15-21-12-16-9-17(13-21)11-18(10-16)14-21/h16-18H,3-15H2,1-2H3.
What are the key properties of ethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate?
ethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate has a molecular weight of 365.51 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-adamantylmethyl-(3-ethoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 23009028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).