3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H20N2O3 — CID 61403907

IUPAC3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCNCCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-14-5-2-6-15-12(16)10-8-3-4-9(7-8)11(10)13(17)18/h3-4,8-11,14H,2,5-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyADSLNBBBHJFYHV-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.23
Rot. Bonds6

About 3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 61403907) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID61403907
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCNCCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-14-5-2-6-15-12(16)10-8-3-4-9(7-8)11(10)13(17)18/h3-4,8-11,14H,2,5-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyADSLNBBBHJFYHV-UHFFFAOYSA-N
XLogP0.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 61403907) is 3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CNCCCNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ADSLNBBBHJFYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-14-5-2-6-15-12(16)10-8-3-4-9(7-8)11(10)13(17)18/h3-4,8-11,14H,2,5-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 61403907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).