tert-butyl 2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C31H36ClFN4O5 — CID 122462081

About tert-butyl 2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 122462081) has the molecular formula C31H36ClFN4O5 and a molecular weight of 599.10 g/mol. Its IUPAC name is tert-butyl 2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 122462081
• Molecular Formula: C31H36ClFN4O5
• Molecular Weight: 599.10 g/mol
• Exact Mass: 598.24
• IUPAC Name: tert-butyl 2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)N(CCO)Cc3cccnc3F)cc2)CCC1[C@H](O)c1ccc(Cl)nc1
• InChI: InChI=1S/C31H36ClFN4O5/c1-31(2,3)42-30(41)37-24(11-12-25(37)27(39)22-10-13-26(32)35-18-22)17-20-6-8-21(9-7-20)29(40)36(15-16-38)19-23-5-4-14-34-28(23)33/h4-10,13-14,18,24-25,27,38-39H,11-12,15-17,19H2,1-3H3/t24?,25?,27-/m1/s1
• InChIKey: LGZQFHYVRNSOAM-JYPDZDFGSA-N
• XLogP: 4.95
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.10
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 122462081) is tert-butyl 2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)N(CCO)Cc3cccnc3F)cc2)CCC1[C@H](O)c1ccc(Cl)nc1.

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

The InChIKey is LGZQFHYVRNSOAM-JYPDZDFGSA-N. The full InChI is InChI=1S/C31H36ClFN4O5/c1-31(2,3)42-30(41)37-24(11-12-25(37)27(39)22-10-13-26(32)35-18-22)17-20-6-8-21(9-7-20)29(40)36(15-16-38)19-23-5-4-14-34-28(23)33/h4-10,13-14,18,24-25,27,38-39H,11-12,15-17,19H2,1-3H3/t24?,25?,27-/m1/s1.

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

tert-butyl 2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 599.10 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122462081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).