2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C16H16F3NO3 — CID 119197237

IUPAC2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CC=CC1
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)13-7-5-11(6-8-13)9-20(10-14(21)22)15(23)12-3-1-2-4-12/h1-2,5-8,12H,3-4,9-10H2,(H,21,22)
InChIKeyJUPKKOZRMYBBGU-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.08
Rot. Bonds5

About 2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 119197237) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID119197237
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CC=CC1
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)13-7-5-11(6-8-13)9-20(10-14(21)22)15(23)12-3-1-2-4-12/h1-2,5-8,12H,3-4,9-10H2,(H,21,22)
InChIKeyJUPKKOZRMYBBGU-UHFFFAOYSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197079
2-[[2-(2-methoxyethoxy)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197080
2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197195
2-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]acetic acid
CID 119193487
N-(2-phenylethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclohexanecarboxamide
CID 42698365
2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197161
2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197118
2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid
CID 120517973
2-[cyclopropylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 43655198
2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 79277413
2-[(4-fluorophenyl)methyl-[(3R)-oxane-3-carbonyl]amino]acetic acid
CID 129468876
2-[(4-fluorophenyl)methyl-[(2S,4R)-2-methyloxane-4-carbonyl]amino]acetic acid
CID 129468888

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 119197237) is 2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is O=C(O)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CC=CC1.
What is the InChIKey of 2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is JUPKKOZRMYBBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c17-16(18,19)13-7-5-11(6-8-13)9-20(10-14(21)22)15(23)12-3-1-2-4-12/h1-2,5-8,12H,3-4,9-10H2,(H,21,22).
What are the key properties of 2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 327.30 g/mol, XLogP of 3.08, 5 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-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 119197237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).