tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate

C29H31Cl3N6O4 — CID 166353087

About tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 166353087) has the molecular formula C29H31Cl3N6O4 and a molecular weight of 633.96 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 166353087
• Molecular Formula: C29H31Cl3N6O4
• Molecular Weight: 633.96 g/mol
• Exact Mass: 632.15
• IUPAC Name: tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: CN(C(=O)[C@@H]1CC(n2cc(-c3cccc(Cl)c3Cl)nn2)CN1C(=O)OC(C)(C)C)C1CCN(c2ccccc2Cl)C1=O
• InChI: InChI=1S/C29H31Cl3N6O4/c1-29(2,3)42-28(41)37-15-17(38-16-21(33-34-38)18-8-7-10-20(31)25(18)32)14-24(37)26(39)35(4)23-12-13-36(27(23)40)22-11-6-5-9-19(22)30/h5-11,16-17,23-24H,12-15H2,1-4H3/t17?,23?,24-/m0/s1
• InChIKey: RXPDTEVWDVQCGX-KGMOOGKZSA-N
• XLogP: 5.72
• TPSA: 100.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.96
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate (CID 166353087) is tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate is CN(C(=O)[C@@H]1CC(n2cc(-c3cccc(Cl)c3Cl)nn2)CN1C(=O)OC(C)(C)C)C1CCN(c2ccccc2Cl)C1=O.

What is the InChIKey of tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is RXPDTEVWDVQCGX-KGMOOGKZSA-N. The full InChI is InChI=1S/C29H31Cl3N6O4/c1-29(2,3)42-28(41)37-15-17(38-16-21(33-34-38)18-8-7-10-20(31)25(18)32)14-24(37)26(39)35(4)23-12-13-36(27(23)40)22-11-6-5-9-19(22)30/h5-11,16-17,23-24H,12-15H2,1-4H3/t17?,23?,24-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 633.96 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166353087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).