N-(2-adamantyl)-3-oxobutanamide

C14H21NO2 — CID 879553

IUPACN-(2-adamantyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H21NO2/c1-8(16)2-13(17)15-14-11-4-9-3-10(6-11)7-12(14)5-9/h9-12,14H,2-7H2,1H3,(H,15,17)
InChIKeyUGKQVLQBJHXWNZ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.91
Rot. Bonds3

About N-(2-adamantyl)-3-oxobutanamide

N-(2-adamantyl)-3-oxobutanamide (PubChem CID 879553) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is N-(2-adamantyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3-oxobutanamide
PubChem CID879553
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC NameN-(2-adamantyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H21NO2/c1-8(16)2-13(17)15-14-11-4-9-3-10(6-11)7-12(14)5-9/h9-12,14H,2-7H2,1H3,(H,15,17)
InChIKeyUGKQVLQBJHXWNZ-UHFFFAOYSA-N
XLogP1.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-oxobutanamide?
The IUPAC name of N-(2-adamantyl)-3-oxobutanamide (CID 879553) is N-(2-adamantyl)-3-oxobutanamide.
What is the SMILES notation for N-(2-adamantyl)-3-oxobutanamide?
The canonical SMILES for N-(2-adamantyl)-3-oxobutanamide is CC(=O)CC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-3-oxobutanamide?
The InChIKey is UGKQVLQBJHXWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-8(16)2-13(17)15-14-11-4-9-3-10(6-11)7-12(14)5-9/h9-12,14H,2-7H2,1H3,(H,15,17).
What are the key properties of N-(2-adamantyl)-3-oxobutanamide?
N-(2-adamantyl)-3-oxobutanamide has a molecular weight of 235.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-oxobutanamide is sourced from PubChem (CID 879553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).