tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate

C34H37F2N5O5 — CID 135226236

About tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate

tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate (PubChem CID 135226236) has the molecular formula C34H37F2N5O5 and a molecular weight of 633.70 g/mol. Its IUPAC name is tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate
• PubChem CID: 135226236
• Molecular Formula: C34H37F2N5O5
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.28
• IUPAC Name: tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cccc(C(=O)OC(C)(C)C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C34H37F2N5O5/c1-21-29(22-10-9-11-24(18-22)32(42)45-34(2,3)4)39-41(25-12-7-6-8-13-25)31(21)38-33(43)37-28-20-40(16-17-44-5)46-30(28)23-14-15-26(35)27(36)19-23/h6-15,18-19,28,30H,16-17,20H2,1-5H3,(H2,37,38,43)/t28-,30+/m1/s1
• InChIKey: KLGCPYONMTUNFZ-DGPALRBDSA-N
• XLogP: 6.21
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate?

The IUPAC name of tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate (CID 135226236) is tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate.

What is the SMILES notation for tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate?

The canonical SMILES for tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cccc(C(=O)OC(C)(C)C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.

What is the InChIKey of tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate?

The InChIKey is KLGCPYONMTUNFZ-DGPALRBDSA-N. The full InChI is InChI=1S/C34H37F2N5O5/c1-21-29(22-10-9-11-24(18-22)32(42)45-34(2,3)4)39-41(25-12-7-6-8-13-25)31(21)38-33(43)37-28-20-40(16-17-44-5)46-30(28)23-14-15-26(35)27(36)19-23/h6-15,18-19,28,30H,16-17,20H2,1-5H3,(H2,37,38,43)/t28-,30+/m1/s1.

What are the key properties of tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate?

tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate has a molecular weight of 633.70 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoate is sourced from PubChem (CID 135226236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).