(2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C17H20FNO4 — CID 59166775

IUPAC(2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C/C(=C/c2cccc(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C17H20FNO4/c1-17(2,3)23-16(22)19-10-12(9-14(19)15(20)21)7-11-5-4-6-13(18)8-11/h4-8,14H,9-10H2,1-3H3,(H,20,21)/b12-7+/t14-/m0/s1
InChIKeyXJTZWMKUMSGZFL-GMMCIKNFSA-N
MW321.35 g/mol
LogP3.30
Rot. Bonds2

About (2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 59166775) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is (2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID59166775
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Name(2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C/C(=C/c2cccc(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C17H20FNO4/c1-17(2,3)23-16(22)19-10-12(9-14(19)15(20)21)7-11-5-4-6-13(18)8-11/h4-8,14H,9-10H2,1-3H3,(H,20,21)/b12-7+/t14-/m0/s1
InChIKeyXJTZWMKUMSGZFL-GMMCIKNFSA-N
XLogP3.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-4-[(4-methylphenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166139554
4-[(4-methylphenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171617348
1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
CID 66939725
tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90685358
(2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91040084
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
tert-butyl (4E)-4-benzylidene-2-methylpiperidine-1-carboxylate
CID 142894877
(3S)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 46900441
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612

Frequently Asked Questions

What is the IUPAC name of (2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 59166775) is (2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C/C(=C/c2cccc(F)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XJTZWMKUMSGZFL-GMMCIKNFSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-17(2,3)23-16(22)19-10-12(9-14(19)15(20)21)7-11-5-4-6-13(18)8-11/h4-8,14H,9-10H2,1-3H3,(H,20,21)/b12-7+/t14-/m0/s1.
What are the key properties of (2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 321.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59166775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).