tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate

C28H31F2N5O6 — CID 150292251

About tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 150292251) has the molecular formula C28H31F2N5O6 and a molecular weight of 571.58 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 150292251
• Molecular Formula: C28H31F2N5O6
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.22
• IUPAC Name: tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
• SMILES: C[C@@H](NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1cccc[n+]1[O-]
• InChI: InChI=1S/C28H31F2N5O6/c1-16(23-7-5-6-11-35(23)39)31-25(36)19-15-34(27(38)40-28(2,3)4)12-10-21(19)32-26(37)22-14-24(41-33-22)18-9-8-17(29)13-20(18)30/h5-9,11,13-14,16,19,21H,10,12,15H2,1-4H3,(H,31,36)(H,32,37)/t16-,19-,21-/m1/s1
• InChIKey: GHVHIYWPFLALFV-OZOXKJRCSA-N
• XLogP: 3.49
• TPSA: 140.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate (CID 150292251) is tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate is C[C@@H](NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1cccc[n+]1[O-].

What is the InChIKey of tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is GHVHIYWPFLALFV-OZOXKJRCSA-N. The full InChI is InChI=1S/C28H31F2N5O6/c1-16(23-7-5-6-11-35(23)39)31-25(36)19-15-34(27(38)40-28(2,3)4)12-10-21(19)32-26(37)22-14-24(41-33-22)18-9-8-17(29)13-20(18)30/h5-9,11,13-14,16,19,21H,10,12,15H2,1-4H3,(H,31,36)(H,32,37)/t16-,19-,21-/m1/s1.

What are the key properties of tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 571.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 150292251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).