5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid

C14H15NO4 — CID 90653945

IUPAC5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)o1
InChIInChI=1S/C14H15NO4/c16-13(11-6-8-1-2-9(11)5-8)15-7-10-3-4-12(19-10)14(17)18/h1-4,8-9,11H,5-7H2,(H,15,16)(H,17,18)/t8-,9+,11-/m1/s1
InChIKeyVXMMQMYMEJBZME-WCABBAIRSA-N
MW261.28 g/mol
LogP1.81
Rot. Bonds4

About 5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid

5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 90653945) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid
PubChem CID90653945
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)o1
InChIInChI=1S/C14H15NO4/c16-13(11-6-8-1-2-9(11)5-8)15-7-10-3-4-12(19-10)14(17)18/h1-4,8-9,11H,5-7H2,(H,15,16)(H,17,18)/t8-,9+,11-/m1/s1
InChIKeyVXMMQMYMEJBZME-WCABBAIRSA-N
XLogP1.81
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid (CID 90653945) is 5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)o1.
What is the InChIKey of 5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is VXMMQMYMEJBZME-WCABBAIRSA-N. The full InChI is InChI=1S/C14H15NO4/c16-13(11-6-8-1-2-9(11)5-8)15-7-10-3-4-12(19-10)14(17)18/h1-4,8-9,11H,5-7H2,(H,15,16)(H,17,18)/t8-,9+,11-/m1/s1.
What are the key properties of 5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid?
5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 90653945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).