1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H23NO5 — CID 88846581

IUPAC1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCON(CCC)C(=O)C1C2C=CC(C)(O2)C1C(=O)O
InChIInChI=1S/C15H23NO5/c1-4-8-16(20-9-5-2)13(17)11-10-6-7-15(3,21-10)12(11)14(18)19/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyUXHQULRTBOEUIL-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.61
Rot. Bonds7

About 1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 88846581) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID88846581
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCON(CCC)C(=O)C1C2C=CC(C)(O2)C1C(=O)O
InChIInChI=1S/C15H23NO5/c1-4-8-16(20-9-5-2)13(17)11-10-6-7-15(3,21-10)12(11)14(18)19/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyUXHQULRTBOEUIL-UHFFFAOYSA-N
XLogP1.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 88846581) is 1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCON(CCC)C(=O)C1C2C=CC(C)(O2)C1C(=O)O.
What is the InChIKey of 1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UXHQULRTBOEUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-4-8-16(20-9-5-2)13(17)11-10-6-7-15(3,21-10)12(11)14(18)19/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,18,19).
What are the key properties of 1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 88846581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).