benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C47H70Cl2N4O11 — CID 90978234

About benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 90978234) has the molecular formula C47H70Cl2N4O11 and a molecular weight of 938.00 g/mol. Its IUPAC name is benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 90978234
• Molecular Formula: C47H70Cl2N4O11
• Molecular Weight: 938.00 g/mol
• Exact Mass: 936.44
• IUPAC Name: benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• SMILES: CC.CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CC[C@H](C(=O)OCc3ccccc3)C2)C1.CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C1.ClCCl.O=C(OCc1ccccc1)[C@H]1CCNC1
• InChI: InChI=1S/C22H30N2O5.C12H15NO2.C10H17NO4.C2H6.CH2Cl2/c1-22(2,3)29-21(27)24-12-9-17(13-24)19(25)23-11-10-18(14-23)20(26)28-15-16-7-5-4-6-8-16;14-12(11-6-7-13-8-11)15-9-10-4-2-1-3-5-10;1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13;1-2;2-1-3/h4-8,17-18H,9-15H2,1-3H3;1-5,11,13H,6-9H2;7H,4-6H2,1-3H3,(H,12,13);1-2H3;1H2/t17-,18-;11-;7-;;/m000../s1
• InChIKey: BTWCHQVNSVLIKH-FNIIWDEESA-N
• XLogP: 7.95
• TPSA: 181.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.00
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 90978234) is benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC.CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CC[C@H](C(=O)OCc3ccccc3)C2)C1.CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C1.ClCCl.O=C(OCc1ccccc1)[C@H]1CCNC1.

What is the InChIKey of benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The InChIKey is BTWCHQVNSVLIKH-FNIIWDEESA-N. The full InChI is InChI=1S/C22H30N2O5.C12H15NO2.C10H17NO4.C2H6.CH2Cl2/c1-22(2,3)29-21(27)24-12-9-17(13-24)19(25)23-11-10-18(14-23)20(26)28-15-16-7-5-4-6-8-16;14-12(11-6-7-13-8-11)15-9-10-4-2-1-3-5-10;1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13;1-2;2-1-3/h4-8,17-18H,9-15H2,1-3H3;1-5,11,13H,6-9H2;7H,4-6H2,1-3H3,(H,12,13);1-2H3;1H2/t17-,18-;11-;7-;;/m000../s1.

What are the key properties of benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 938.00 g/mol, XLogP of 7.95, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 90978234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).