(2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid

C25H24ClF5N2O6 — CID 122516077

About (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid

(2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid (PubChem CID 122516077) has the molecular formula C25H24ClF5N2O6 and a molecular weight of 578.92 g/mol. Its IUPAC name is (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid
• PubChem CID: 122516077
• Molecular Formula: C25H24ClF5N2O6
• Molecular Weight: 578.92 g/mol
• Exact Mass: 578.12
• IUPAC Name: (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)Cl)CC[C@@]1(C(=O)O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C25H24ClF5N2O6/c1-24(2,3)39-23(37)32-11-14(33(22(26)36)38-12-13-7-5-4-6-8-13)9-10-25(32,21(34)35)15-16(27)18(29)20(31)19(30)17(15)28/h4-8,14H,9-12H2,1-3H3,(H,34,35)/t14-,25+/m1/s1
• InChIKey: GJGUAUHMPKYRSS-PWECECGKSA-N
• XLogP: 5.85
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.92
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid?

The IUPAC name of (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid (CID 122516077) is (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid?

The canonical SMILES for (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)Cl)CC[C@@]1(C(=O)O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid?

The InChIKey is GJGUAUHMPKYRSS-PWECECGKSA-N. The full InChI is InChI=1S/C25H24ClF5N2O6/c1-24(2,3)39-23(37)32-11-14(33(22(26)36)38-12-13-7-5-4-6-8-13)9-10-25(32,21(34)35)15-16(27)18(29)20(31)19(30)17(15)28/h4-8,14H,9-12H2,1-3H3,(H,34,35)/t14-,25+/m1/s1.

What are the key properties of (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid?

(2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid has a molecular weight of 578.92 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 122516077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).