(3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H15F3N2O5 — CID 120951279

IUPAC(3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H15F3N2O5/c18-17(19,20)12-8-21(7-11(12)16(26)27)13(23)5-6-22-14(24)9-3-1-2-4-10(9)15(22)25/h1-4,11-12H,5-8H2,(H,26,27)/t11-,12-/m1/s1
InChIKeyHNWLQNCSFIAPNV-VXGBXAGGSA-N
MW384.31 g/mol
LogP1.39
Rot. Bonds4

About (3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951279) has the molecular formula C17H15F3N2O5 and a molecular weight of 384.31 g/mol. Its IUPAC name is (3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951279
Molecular FormulaC17H15F3N2O5
Molecular Weight384.31 g/mol
Exact Mass384.09
IUPAC Name(3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H15F3N2O5/c18-17(19,20)12-8-21(7-11(12)16(26)27)13(23)5-6-22-14(24)9-3-1-2-4-10(9)15(22)25/h1-4,11-12H,5-8H2,(H,26,27)/t11-,12-/m1/s1
InChIKeyHNWLQNCSFIAPNV-VXGBXAGGSA-N
XLogP1.39
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951332
(3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950964
(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951516
(3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950667
(3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950700
(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949149
(3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950114
2-[3-(2-benzyl-6-methylmorpholin-4-yl)-3-oxopropyl]isoindole-1,3-dione
CID 110644164
(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 75525905
2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 86965864
(3S,4S)-1-(3-cyclohexylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950638
(3R,4R)-4-cyclopropyl-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979125

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951279) is (3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HNWLQNCSFIAPNV-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H15F3N2O5/c18-17(19,20)12-8-21(7-11(12)16(26)27)13(23)5-6-22-14(24)9-3-1-2-4-10(9)15(22)25/h1-4,11-12H,5-8H2,(H,26,27)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 384.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).