2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

C10H12F3NO3 — CID 79258538

IUPAC2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1CC=CC1
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)6-14(5-8(15)16)9(17)7-3-1-2-4-7/h1-2,7H,3-6H2,(H,15,16)
InChIKeyOCLPWLRCKCZMOI-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.43
Rot. Bonds4

About 2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258538) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258538
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1CC=CC1
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)6-14(5-8(15)16)9(17)7-3-1-2-4-7/h1-2,7H,3-6H2,(H,15,16)
InChIKeyOCLPWLRCKCZMOI-UHFFFAOYSA-N
XLogP1.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.43
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-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258538) is 2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)C1CC=CC1.
What is the InChIKey of 2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is OCLPWLRCKCZMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c11-10(12,13)6-14(5-8(15)16)9(17)7-3-1-2-4-7/h1-2,7H,3-6H2,(H,15,16).
What are the key properties of 2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 251.20 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopent-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).