3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C13H21NO4 — CID 3056556

IUPAC3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCNC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C13H21NO4/c1-2-3-4-7-14-12(15)10-8-5-6-9(18-8)11(10)13(16)17/h8-11H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyOSCLQIIMAXTJOD-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.17
Rot. Bonds6

About 3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3056556) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3056556
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCNC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C13H21NO4/c1-2-3-4-7-14-12(15)10-8-5-6-9(18-8)11(10)13(16)17/h8-11H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyOSCLQIIMAXTJOD-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-((4-Methylpiperazin-1-yl)carbonyl)-7-oxabicyclo(2.2.1)heptane-2-carboxylic acid
CID 45101433
(1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11923097
3-{[(2-Cyclohex-1-en-1-ylethyl)amino]carbonyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 3238015
3-[(Cyclohexylamino)carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 3327313
2-[(3,3,5-Trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 4083369
(1R,4S)-2-(allylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 52940641
(1R,4S)-2-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 52945297
(1R,4S)-2-[(6-hydroxy-6-oxo-hexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 52949164
(1S,4R)-3-(decylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 54586542
(1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 54587571
(1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 54587572
3-(4-Methylpiperazine-1-carbonyl)-7-oxabicyclo(2.2.1)heptane-2-carboxylic acid
CID 3578572

Frequently Asked Questions

What is the IUPAC name of 3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 3056556) is 3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCNC(=O)C1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OSCLQIIMAXTJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-2-3-4-7-14-12(15)10-8-5-6-9(18-8)11(10)13(16)17/h8-11H,2-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3056556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).