5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C21H37NO3 — CID 23561648

IUPAC5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCCCCCCCCCCCCCC(C)C(=O)N1CC2CC1C(=O)O2
InChIInChI=1S/C21H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)20(23)22-16-18-15-19(22)21(24)25-18/h17-19H,3-16H2,1-2H3
InChIKeyXIIIMXUZYZHFMN-UHFFFAOYSA-N
MW351.53 g/mol
LogP4.85
Rot. Bonds13

About 5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 23561648) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is 5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID23561648
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCCCCCCCCCCCCCC(C)C(=O)N1CC2CC1C(=O)O2
InChIInChI=1S/C21H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)20(23)22-16-18-15-19(22)21(24)25-18/h17-19H,3-16H2,1-2H3
InChIKeyXIIIMXUZYZHFMN-UHFFFAOYSA-N
XLogP4.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 57192388
(1S,4S)-5-(2,2-dimethylpropanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 70666126
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
3-methylundecan-2-one
CID 12634600
3-methyloctadecan-2-one
CID 89177698
3-methyltridecan-2-one
CID 58341645
(2S)-2-methyloctadecanoyl chloride
CID 88703138
2-methyldecanoyl chloride
CID 19022279
(3R)-3-methyloctan-2-one
CID 158725350
2-methyl-N-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]nonanamide
CID 135200366
heptane;2-methylheptadecanoic acid
CID 175511035
(4R,5S)-4-methyl-3-[(2R)-2-methylheptanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 69090577

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 23561648) is 5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is CCCCCCCCCCCCCC(C)C(=O)N1CC2CC1C(=O)O2.
What is the InChIKey of 5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is XIIIMXUZYZHFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)20(23)22-16-18-15-19(22)21(24)25-18/h17-19H,3-16H2,1-2H3.
What are the key properties of 5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 351.53 g/mol, XLogP of 4.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 23561648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).