(2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid

C19H21N3O6 — CID 66854407

IUPAC(2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)O)n(-c2ccccc2)n1
InChIInChI=1S/C19H21N3O6/c1-2-27-19(26)14-11-17(22(20-14)13-7-4-3-5-8-13)28-12-16(23)21-10-6-9-15(21)18(24)25/h3-5,7-8,11,15H,2,6,9-10,12H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyAXEUSGWMEKNMMT-HNNXBMFYSA-N
MW387.39 g/mol
LogP1.50
Rot. Bonds7

About (2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 66854407) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is (2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
PubChem CID66854407
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name(2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)O)n(-c2ccccc2)n1
InChIInChI=1S/C19H21N3O6/c1-2-27-19(26)14-11-17(22(20-14)13-7-4-3-5-8-13)28-12-16(23)21-10-6-9-15(21)18(24)25/h3-5,7-8,11,15H,2,6,9-10,12H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyAXEUSGWMEKNMMT-HNNXBMFYSA-N
XLogP1.50
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid (CID 66854407) is (2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid is CCOC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)O)n(-c2ccccc2)n1.
What is the InChIKey of (2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AXEUSGWMEKNMMT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-2-27-19(26)14-11-17(22(20-14)13-7-4-3-5-8-13)28-12-16(23)21-10-6-9-15(21)18(24)25/h3-5,7-8,11,15H,2,6,9-10,12H2,1H3,(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 387.39 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-ethoxycarbonyl-1-phenylpyrazol-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66854407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).