3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H15NO5 — CID 2933291

IUPAC3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c1
InChIInChI=1S/C15H15NO5/c1-20-9-4-2-3-8(7-9)16-14(17)12-10-5-6-11(21-10)13(12)15(18)19/h2-7,10-13H,1H3,(H,16,17)(H,18,19)
InChIKeyUDBOPXKFAIRNQR-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.29
Rot. Bonds4

About 3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2933291) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2933291
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c1
InChIInChI=1S/C15H15NO5/c1-20-9-4-2-3-8(7-9)16-14(17)12-10-5-6-11(21-10)13(12)15(18)19/h2-7,10-13H,1H3,(H,16,17)(H,18,19)
InChIKeyUDBOPXKFAIRNQR-UHFFFAOYSA-N
XLogP1.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 3113535
CID 3113535
CID 4523612
CID 4523612
CID 2928952
CID 2928952
CID 2929522
CID 2929522
CID 2849881
CID 2849881
CID 2887381
CID 2887381
CID 3147391
CID 3147391
CID 652758
CID 652758
CID 776387
CID 776387
CID 2862827
CID 2862827
CID 6465170
CID 6465170
CID 6466302
CID 6466302

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2933291) is 3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1cccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UDBOPXKFAIRNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-20-9-4-2-3-8(7-9)16-14(17)12-10-5-6-11(21-10)13(12)15(18)19/h2-7,10-13H,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2933291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).