2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid

C16H25NO3 — CID 2941853

IUPAC2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid
SMILESCC(=O)NC(C)C12CC3CC(CC(CC(=O)O)(C3)C1)C2
InChIInChI=1S/C16H25NO3/c1-10(17-11(2)18)16-6-12-3-13(7-16)5-15(4-12,9-16)8-14(19)20/h10,12-13H,3-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFILJOBLEUYFETE-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.57
Rot. Bonds4

About 2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid

2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid (PubChem CID 2941853) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid
PubChem CID2941853
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid
SMILESCC(=O)NC(C)C12CC3CC(CC(CC(=O)O)(C3)C1)C2
InChIInChI=1S/C16H25NO3/c1-10(17-11(2)18)16-6-12-3-13(7-16)5-15(4-12,9-16)8-14(19)20/h10,12-13H,3-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFILJOBLEUYFETE-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid (CID 2941853) is 2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid is CC(=O)NC(C)C12CC3CC(CC(CC(=O)O)(C3)C1)C2.
What is the InChIKey of 2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid?
The InChIKey is FILJOBLEUYFETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10(17-11(2)18)16-6-12-3-13(7-16)5-15(4-12,9-16)8-14(19)20/h10,12-13H,3-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid?
2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid has a molecular weight of 279.38 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-acetamidoethyl)-1-adamantyl]acetic acid is sourced from PubChem (CID 2941853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).