3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid

C20H33NO5 — CID 58756261

IUPAC3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCNCOC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C20H33NO5/c1-4-18(2,3)17(24)25-6-5-21-13-26-20-10-14-7-15(11-20)9-19(8-14,12-20)16(22)23/h14-15,21H,4-13H2,1-3H3,(H,22,23)
InChIKeyUWKGPKJBFNWQJD-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.95
Rot. Bonds9

About 3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid

3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid (PubChem CID 58756261) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid
PubChem CID58756261
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCNCOC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C20H33NO5/c1-4-18(2,3)17(24)25-6-5-21-13-26-20-10-14-7-15(11-20)9-19(8-14,12-20)16(22)23/h14-15,21H,4-13H2,1-3H3,(H,22,23)
InChIKeyUWKGPKJBFNWQJD-UHFFFAOYSA-N
XLogP2.95
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid?
The IUPAC name of 3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid (CID 58756261) is 3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid is CCC(C)(C)C(=O)OCCNCOC12CC3CC(C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of 3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid?
The InChIKey is UWKGPKJBFNWQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5/c1-4-18(2,3)17(24)25-6-5-21-13-26-20-10-14-7-15(11-20)9-19(8-14,12-20)16(22)23/h14-15,21H,4-13H2,1-3H3,(H,22,23).
What are the key properties of 3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid?
3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid has a molecular weight of 367.49 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,2-dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid is sourced from PubChem (CID 58756261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).