benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

C26H30Cl2N2O5 — CID 58725970

About benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 58725970) has the molecular formula C26H30Cl2N2O5 and a molecular weight of 521.44 g/mol. Its IUPAC name is benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 58725970
• Molecular Formula: C26H30Cl2N2O5
• Molecular Weight: 521.44 g/mol
• Exact Mass: 520.15
• IUPAC Name: benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H30Cl2N2O5/c1-26(2,3)35-25(33)29-21(15-18-11-12-19(27)20(28)14-18)23(31)30-13-7-10-22(30)24(32)34-16-17-8-5-4-6-9-17/h4-6,8-9,11-12,14,21-22H,7,10,13,15-16H2,1-3H3,(H,29,33)/t21?,22-/m1/s1
• InChIKey: KGRLFNOVSUOORF-FOIFJWKZSA-N
• XLogP: 5.16
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.44
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (CID 58725970) is benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is KGRLFNOVSUOORF-FOIFJWKZSA-N. The full InChI is InChI=1S/C26H30Cl2N2O5/c1-26(2,3)35-25(33)29-21(15-18-11-12-19(27)20(28)14-18)23(31)30-13-7-10-22(30)24(32)34-16-17-8-5-4-6-9-17/h4-6,8-9,11-12,14,21-22H,7,10,13,15-16H2,1-3H3,(H,29,33)/t21?,22-/m1/s1.

What are the key properties of benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 521.44 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58725970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).