3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H18N2O4 — CID 4674740

IUPAC3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1
InChIInChI=1S/C16H18N2O4/c1-18(2)10-5-3-9(4-6-10)17-15(19)13-11-7-8-12(22-11)14(13)16(20)21/h3-8,11-14H,1-2H3,(H,17,19)(H,20,21)
InChIKeyAMIHHHFIWGMKSA-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.35
Rot. Bonds4

About 3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 4674740) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID4674740
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1
InChIInChI=1S/C16H18N2O4/c1-18(2)10-5-3-9(4-6-10)17-15(19)13-11-7-8-12(22-11)14(13)16(20)21/h3-8,11-14H,1-2H3,(H,17,19)(H,20,21)
InChIKeyAMIHHHFIWGMKSA-UHFFFAOYSA-N
XLogP1.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 4674740) is 3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN(C)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is AMIHHHFIWGMKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-18(2)10-5-3-9(4-6-10)17-15(19)13-11-7-8-12(22-11)14(13)16(20)21/h3-8,11-14H,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 4674740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).