2-[2-(adamantane-1-carbonylamino)ethoxy]acetate

C15H22NO4- — CID 7057481

IUPAC2-[2-(adamantane-1-carbonylamino)ethoxy]acetate
SMILESO=C([O-])COCCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO4/c17-13(18)9-20-2-1-16-14(19)15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,1-9H2,(H,16,19)(H,17,18)/p-1
InChIKeyPXQYWBJBQFEYDX-UHFFFAOYSA-M
MW280.34 g/mol
LogP0.09
Rot. Bonds6

About 2-[2-(adamantane-1-carbonylamino)ethoxy]acetate

2-[2-(adamantane-1-carbonylamino)ethoxy]acetate (PubChem CID 7057481) has the molecular formula C15H22NO4- and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonylamino)ethoxy]acetate.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonylamino)ethoxy]acetate
PubChem CID7057481
Molecular FormulaC15H22NO4-
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name2-[2-(adamantane-1-carbonylamino)ethoxy]acetate
SMILESO=C([O-])COCCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO4/c17-13(18)9-20-2-1-16-14(19)15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,1-9H2,(H,16,19)(H,17,18)/p-1
InChIKeyPXQYWBJBQFEYDX-UHFFFAOYSA-M
XLogP0.09
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)adamantane-1-carboxamide
CID 2805242
N-(5-bromopentyl)adamantane-1-carboxamide
CID 107321772
N-(3-aminopropyl)adamantane-1-carboxamide
CID 3117359
(2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid
CID 107833881
(2-amino-2-oxoethyl) 3-(adamantane-1-carbonylamino)propanoate
CID 8528535
N-(4-iodobutyl)adamantane-1-carboxamide
CID 106846336
N-[2-(dimethylamino)ethyl]adamantane-1-carboxamide
CID 3041449
2-(adamantane-1-carbonylamino)ethyl-diethylazanium
CID 4997383
N-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 55407932
N-[(2R)-2-hydroxypropyl]adamantane-1-carboxamide
CID 7106778
N-[3-(cyclopropylamino)propyl]adamantane-1-carboxamide
CID 43596349
7-(adamantane-1-carbonylamino)heptanoic acid
CID 71700197

Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonylamino)ethoxy]acetate?
The IUPAC name of 2-[2-(adamantane-1-carbonylamino)ethoxy]acetate (CID 7057481) is 2-[2-(adamantane-1-carbonylamino)ethoxy]acetate.
What is the SMILES notation for 2-[2-(adamantane-1-carbonylamino)ethoxy]acetate?
The canonical SMILES for 2-[2-(adamantane-1-carbonylamino)ethoxy]acetate is O=C([O-])COCCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(adamantane-1-carbonylamino)ethoxy]acetate?
The InChIKey is PXQYWBJBQFEYDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23NO4/c17-13(18)9-20-2-1-16-14(19)15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,1-9H2,(H,16,19)(H,17,18)/p-1.
What are the key properties of 2-[2-(adamantane-1-carbonylamino)ethoxy]acetate?
2-[2-(adamantane-1-carbonylamino)ethoxy]acetate has a molecular weight of 280.34 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonylamino)ethoxy]acetate is sourced from PubChem (CID 7057481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).