tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate

C29H33ClN4O4 — CID 123815550

About tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 123815550) has the molecular formula C29H33ClN4O4 and a molecular weight of 537.06 g/mol. Its IUPAC name is tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 123815550
• Molecular Formula: C29H33ClN4O4
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.22
• IUPAC Name: tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)NCc3cccnc3)cc2)CCC1C(O)c1ccc(Cl)nc1
• InChI: InChI=1S/C29H33ClN4O4/c1-29(2,3)38-28(37)34-23(11-12-24(34)26(35)22-10-13-25(30)32-18-22)15-19-6-8-21(9-7-19)27(36)33-17-20-5-4-14-31-16-20/h4-10,13-14,16,18,23-24,26,35H,11-12,15,17H2,1-3H3,(H,33,36)
• InChIKey: LUOVYLUILPQNNY-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate (CID 123815550) is tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)NCc3cccnc3)cc2)CCC1C(O)c1ccc(Cl)nc1.

What is the InChIKey of tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is LUOVYLUILPQNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4/c1-29(2,3)38-28(37)34-23(11-12-24(34)26(35)22-10-13-25(30)32-18-22)15-19-6-8-21(9-7-19)27(36)33-17-20-5-4-14-31-16-20/h4-10,13-14,16,18,23-24,26,35H,11-12,15,17H2,1-3H3,(H,33,36).

What are the key properties of tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 537.06 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123815550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).