2-(3-acetamido-1-adamantyl)acetic acid

C14H21NO3 — CID 2802830

IUPAC2-(3-acetamido-1-adamantyl)acetic acid
SMILESCC(=O)NC12CC3CC(CC(CC(=O)O)(C3)C1)C2
InChIInChI=1S/C14H21NO3/c1-9(16)15-14-5-10-2-11(6-14)4-13(3-10,8-14)7-12(17)18/h10-11H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyWGQQQEFRSGVMSR-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.94
Rot. Bonds3

About 2-(3-acetamido-1-adamantyl)acetic acid

2-(3-acetamido-1-adamantyl)acetic acid (PubChem CID 2802830) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(3-acetamido-1-adamantyl)acetic acid.

Molecular Properties

Compound Name2-(3-acetamido-1-adamantyl)acetic acid
PubChem CID2802830
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(3-acetamido-1-adamantyl)acetic acid
SMILESCC(=O)NC12CC3CC(CC(CC(=O)O)(C3)C1)C2
InChIInChI=1S/C14H21NO3/c1-9(16)15-14-5-10-2-11(6-14)4-13(3-10,8-14)7-12(17)18/h10-11H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyWGQQQEFRSGVMSR-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamido-1-adamantyl)acetic acid?
The IUPAC name of 2-(3-acetamido-1-adamantyl)acetic acid (CID 2802830) is 2-(3-acetamido-1-adamantyl)acetic acid.
What is the SMILES notation for 2-(3-acetamido-1-adamantyl)acetic acid?
The canonical SMILES for 2-(3-acetamido-1-adamantyl)acetic acid is CC(=O)NC12CC3CC(CC(CC(=O)O)(C3)C1)C2.
What is the InChIKey of 2-(3-acetamido-1-adamantyl)acetic acid?
The InChIKey is WGQQQEFRSGVMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(16)15-14-5-10-2-11(6-14)4-13(3-10,8-14)7-12(17)18/h10-11H,2-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3-acetamido-1-adamantyl)acetic acid?
2-(3-acetamido-1-adamantyl)acetic acid has a molecular weight of 251.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamido-1-adamantyl)acetic acid is sourced from PubChem (CID 2802830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).