(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

C14H14F3N3O6 — CID 120951375

IUPAC(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C1=O
InChIInChI=1S/C14H14F3N3O6/c1-2-3-19-10(22)11(23)20(13(19)26)6-9(21)18-4-7(12(24)25)8(5-18)14(15,16)17/h2,7-8H,1,3-6H2,(H,24,25)/t7-,8-/m1/s1
InChIKeyGZACHRFWCZKKTE-HTQZYQBOSA-N
MW377.28 g/mol
LogP-0.32
Rot. Bonds5

About (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120951375) has the molecular formula C14H14F3N3O6 and a molecular weight of 377.28 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120951375
Molecular FormulaC14H14F3N3O6
Molecular Weight377.28 g/mol
Exact Mass377.08
IUPAC Name(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C1=O
InChIInChI=1S/C14H14F3N3O6/c1-2-3-19-10(22)11(23)20(13(19)26)6-9(21)18-4-7(12(24)25)8(5-18)14(15,16)17/h2,7-8H,1,3-6H2,(H,24,25)/t7-,8-/m1/s1
InChIKeyGZACHRFWCZKKTE-HTQZYQBOSA-N
XLogP-0.32
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 120951375) is (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid is C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C1=O.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GZACHRFWCZKKTE-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H14F3N3O6/c1-2-3-19-10(22)11(23)20(13(19)26)6-9(21)18-4-7(12(24)25)8(5-18)14(15,16)17/h2,7-8H,1,3-6H2,(H,24,25)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 377.28 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).