3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H21NO5 — CID 107388930

IUPAC3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C)OCC(CNC(=O)C2C3C=CC(C3)C2C(=O)O)O1
InChIInChI=1S/C15H21NO5/c1-15(2)20-7-10(21-15)6-16-13(17)11-8-3-4-9(5-8)12(11)14(18)19/h3-4,8-12H,5-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHAVWRXGTJOPWAQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.78
Rot. Bonds4

About 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 107388930) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID107388930
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C)OCC(CNC(=O)C2C3C=CC(C3)C2C(=O)O)O1
InChIInChI=1S/C15H21NO5/c1-15(2)20-7-10(21-15)6-16-13(17)11-8-3-4-9(5-8)12(11)14(18)19/h3-4,8-12H,5-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHAVWRXGTJOPWAQ-UHFFFAOYSA-N
XLogP0.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 107388930) is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1(C)OCC(CNC(=O)C2C3C=CC(C3)C2C(=O)O)O1.
What is the InChIKey of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HAVWRXGTJOPWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2)20-7-10(21-15)6-16-13(17)11-8-3-4-9(5-8)12(11)14(18)19/h3-4,8-12H,5-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 107388930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).