2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C10H13NO3 — CID 117100339

IUPAC2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESNC(=O)CC1(C(=O)O)CC2C=CC1C2
InChIInChI=1S/C10H13NO3/c11-8(12)5-10(9(13)14)4-6-1-2-7(10)3-6/h1-2,6-7H,3-5H2,(H2,11,12)(H,13,14)
InChIKeyIVQLDJNEOIPFQH-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.53
Rot. Bonds3

About 2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 117100339) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID117100339
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESNC(=O)CC1(C(=O)O)CC2C=CC1C2
InChIInChI=1S/C10H13NO3/c11-8(12)5-10(9(13)14)4-6-1-2-7(10)3-6/h1-2,6-7H,3-5H2,(H2,11,12)(H,13,14)
InChIKeyIVQLDJNEOIPFQH-UHFFFAOYSA-N
XLogP0.53
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 117100339) is 2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is NC(=O)CC1(C(=O)O)CC2C=CC1C2.
What is the InChIKey of 2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IVQLDJNEOIPFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c11-8(12)5-10(9(13)14)4-6-1-2-7(10)3-6/h1-2,6-7H,3-5H2,(H2,11,12)(H,13,14).
What are the key properties of 2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 117100339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).