1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate

C28H30ClF2N3O6 — CID 67148748

About 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate (PubChem CID 67148748) has the molecular formula C28H30ClF2N3O6 and a molecular weight of 578.01 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate
• PubChem CID: 67148748
• Molecular Formula: C28H30ClF2N3O6
• Molecular Weight: 578.01 g/mol
• Exact Mass: 577.18
• IUPAC Name: 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate
• SMILES: CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(OCc2cc(-c3c(F)ccc(F)c3Cl)no2)nc1
• InChI: InChI=1S/C28H30ClF2N3O6/c1-5-37-26(35)19-14-34(27(36)39-28(2,3)4)11-10-18(19)16-6-9-23(32-13-16)38-15-17-12-22(33-40-17)24-20(30)7-8-21(31)25(24)29/h6-9,12-13,18-19H,5,10-11,14-15H2,1-4H3/t18-,19+/m1/s1
• InChIKey: SXAPFEWMQXCPOF-MOPGFXCFSA-N
• XLogP: 6.15
• TPSA: 103.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.01
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate (CID 67148748) is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(OCc2cc(-c3c(F)ccc(F)c3Cl)no2)nc1.

What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate?

The InChIKey is SXAPFEWMQXCPOF-MOPGFXCFSA-N. The full InChI is InChI=1S/C28H30ClF2N3O6/c1-5-37-26(35)19-14-34(27(36)39-28(2,3)4)11-10-18(19)16-6-9-23(32-13-16)38-15-17-12-22(33-40-17)24-20(30)7-8-21(31)25(24)29/h6-9,12-13,18-19H,5,10-11,14-15H2,1-4H3/t18-,19+/m1/s1.

What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate?

1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate has a molecular weight of 578.01 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 67148748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).