2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

C12H14F3NO3 — CID 79261202

IUPAC2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)6-16(5-10(17)18)11(19)9-4-7-1-2-8(9)3-7/h1-2,7-9H,3-6H2,(H,17,18)
InChIKeyBAMKUOLZKMKTQW-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.67
Rot. Bonds4

About 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79261202) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79261202
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)6-16(5-10(17)18)11(19)9-4-7-1-2-8(9)3-7/h1-2,7-9H,3-6H2,(H,17,18)
InChIKeyBAMKUOLZKMKTQW-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
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-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79261202) is 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)C1CC2C=CC1C2.
What is the InChIKey of 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BAMKUOLZKMKTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c13-12(14,15)6-16(5-10(17)18)11(19)9-4-7-1-2-8(9)3-7/h1-2,7-9H,3-6H2,(H,17,18).
What are the key properties of 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 277.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79261202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).