(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine

C32H38N2O7 — CID 78358232

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine (PubChem CID 78358232) has the molecular formula C32H38N2O7 and a molecular weight of 562.66 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine
• PubChem CID: 78358232
• Molecular Formula: C32H38N2O7
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.27
• IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine
• SMILES: COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2C(=O)OC(C)(C)C)cc1.C[C@@H](N)c1ccccc1
• InChI: InChI=1S/C24H27NO7.C8H11N/c1-24(2,3)32-23(28)25-12-17(15-7-10-18-19(11-15)31-13-30-18)20(22(26)27)21(25)14-5-8-16(29-4)9-6-14;1-7(9)8-5-3-2-4-6-8/h5-11,17,20-21H,12-13H2,1-4H3,(H,26,27);2-7H,9H2,1H3/t17-,20-,21+;7-/m11/s1
• InChIKey: WKQKCYXAEFSENI-AKBJQJAFSA-N
• XLogP: 5.91
• TPSA: 120.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine?

The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine (CID 78358232) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine.

What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine?

The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine is COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2C(=O)OC(C)(C)C)cc1.C[C@@H](N)c1ccccc1.

What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine?

The InChIKey is WKQKCYXAEFSENI-AKBJQJAFSA-N. The full InChI is InChI=1S/C24H27NO7.C8H11N/c1-24(2,3)32-23(28)25-12-17(15-7-10-18-19(11-15)31-13-30-18)20(22(26)27)21(25)14-5-8-16(29-4)9-6-14;1-7(9)8-5-3-2-4-6-8/h5-11,17,20-21H,12-13H2,1-4H3,(H,26,27);2-7H,9H2,1H3/t17-,20-,21+;7-/m11/s1.

What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine?

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine has a molecular weight of 562.66 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(1R)-1-phenylethanamine is sourced from PubChem (CID 78358232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).