2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid

C19H23NO4 — CID 4127121

IUPAC2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccccc1C(=O)O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23NO4/c21-17(11-24-16-4-2-1-3-15(16)18(22)23)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,21)(H,22,23)
InChIKeyGMHUESKNTCFLDS-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.85
Rot. Bonds5

About 2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid

2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid (PubChem CID 4127121) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid
PubChem CID4127121
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccccc1C(=O)O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23NO4/c21-17(11-24-16-4-2-1-3-15(16)18(22)23)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,21)(H,22,23)
InChIKeyGMHUESKNTCFLDS-UHFFFAOYSA-N
XLogP2.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid (CID 4127121) is 2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid is O=C(COc1ccccc1C(=O)O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is GMHUESKNTCFLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c21-17(11-24-16-4-2-1-3-15(16)18(22)23)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,21)(H,22,23).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid?
2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 4127121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).