(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid

C17H16N2O5S — CID 119371873

IUPAC(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H16N2O5S/c20-15(19-5-1-2-12(19)17(21)22)7-11-8-25-16(18-11)10-3-4-13-14(6-10)24-9-23-13/h3-4,6,8,12H,1-2,5,7,9H2,(H,21,22)/t12-/m1/s1
InChIKeyLRGOVSHCFGDQEY-GFCCVEGCSA-N
MW360.39 g/mol
LogP2.16
Rot. Bonds4

About (2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 119371873) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is (2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID119371873
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H16N2O5S/c20-15(19-5-1-2-12(19)17(21)22)7-11-8-25-16(18-11)10-3-4-13-14(6-10)24-9-23-13/h3-4,6,8,12H,1-2,5,7,9H2,(H,21,22)/t12-/m1/s1
InChIKeyLRGOVSHCFGDQEY-GFCCVEGCSA-N
XLogP2.16
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 119371873) is (2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of (2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LRGOVSHCFGDQEY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16N2O5S/c20-15(19-5-1-2-12(19)17(21)22)7-11-8-25-16(18-11)10-3-4-13-14(6-10)24-9-23-13/h3-4,6,8,12H,1-2,5,7,9H2,(H,21,22)/t12-/m1/s1.
What are the key properties of (2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119371873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).