tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate

C32H37ClFN3O4 — CID 131740341

About tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate

tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate (PubChem CID 131740341) has the molecular formula C32H37ClFN3O4 and a molecular weight of 582.12 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
• PubChem CID: 131740341
• Molecular Formula: C32H37ClFN3O4
• Molecular Weight: 582.12 g/mol
• Exact Mass: 581.25
• IUPAC Name: tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
• SMILES: CC(=O)NCCc1ccc(F)cc1-c1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2c2ccn(C)c(=O)c2)c(Cl)c1
• InChI: InChI=1S/C32H37ClFN3O4/c1-20(38)35-13-10-21-6-8-24(34)18-27(21)22-7-9-26(29(33)16-22)28-19-37(31(40)41-32(2,3)4)15-12-25(28)23-11-14-36(5)30(39)17-23/h6-9,11,14,16-18,25,28H,10,12-13,15,19H2,1-5H3,(H,35,38)/t25-,28+/m0/s1
• InChIKey: NTPDNSKAYLNFGH-LBNVMWSVSA-N
• XLogP: 6.03
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.12
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate (CID 131740341) is tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate is CC(=O)NCCc1ccc(F)cc1-c1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2c2ccn(C)c(=O)c2)c(Cl)c1.

What is the InChIKey of tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

The InChIKey is NTPDNSKAYLNFGH-LBNVMWSVSA-N. The full InChI is InChI=1S/C32H37ClFN3O4/c1-20(38)35-13-10-21-6-8-24(34)18-27(21)22-7-9-26(29(33)16-22)28-19-37(31(40)41-32(2,3)4)15-12-25(28)23-11-14-36(5)30(39)17-23/h6-9,11,14,16-18,25,28H,10,12-13,15,19H2,1-5H3,(H,35,38)/t25-,28+/m0/s1.

What are the key properties of tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate has a molecular weight of 582.12 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 131740341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).