(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid

C19H21N3O5 — CID 133135143

About (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 133135143) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 133135143
• Molecular Formula: C19H21N3O5
• Molecular Weight: 371.39 g/mol
• Exact Mass: 371.15
• IUPAC Name: (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COCc1ncc(CN2C[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)C2)cn1
• InChI: InChI=1S/C19H21N3O5/c1-25-10-18-20-5-12(6-21-18)7-22-8-14(15(9-22)19(23)24)13-2-3-16-17(4-13)27-11-26-16/h2-6,14-15H,7-11H2,1H3,(H,23,24)/t14-,15+/m1/s1
• InChIKey: QXSWYQWZNRPBTA-CABCVRRESA-N
• XLogP: 1.65
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.39
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 133135143) is (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid is COCc1ncc(CN2C[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)C2)cn1.

What is the InChIKey of (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is QXSWYQWZNRPBTA-CABCVRRESA-N. The full InChI is InChI=1S/C19H21N3O5/c1-25-10-18-20-5-12(6-21-18)7-22-8-14(15(9-22)19(23)24)13-2-3-16-17(4-13)27-11-26-16/h2-6,14-15H,7-11H2,1H3,(H,23,24)/t14-,15+/m1/s1.

What are the key properties of (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?

(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133135143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).