methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C24H31F2N5O6 — CID 143999458

About methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 143999458) has the molecular formula C24H31F2N5O6 and a molecular weight of 523.54 g/mol. Its IUPAC name is methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
• PubChem CID: 143999458
• Molecular Formula: C24H31F2N5O6
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.22
• IUPAC Name: methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
• SMILES: COC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)CC/C=C(\ON)C4CC4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C24H31F2N5O6/c1-35-23(33)28-13-17-14-31(24(34)36-17)16-11-18(25)22(19(26)12-16)30-9-7-29(8-10-30)21(32)4-2-3-20(37-27)15-5-6-15/h3,11-12,15,17H,2,4-10,13-14,27H2,1H3,(H,28,33)/b20-3-
• InChIKey: ZNEUHSQHDXAMGZ-DYUKFFQPSA-N
• XLogP: 2.26
• TPSA: 126.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The IUPAC name of methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 143999458) is methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

What is the SMILES notation for methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The canonical SMILES for methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is COC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)CC/C=C(\ON)C4CC4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The InChIKey is ZNEUHSQHDXAMGZ-DYUKFFQPSA-N. The full InChI is InChI=1S/C24H31F2N5O6/c1-35-23(33)28-13-17-14-31(24(34)36-17)16-11-18(25)22(19(26)12-16)30-9-7-29(8-10-30)21(32)4-2-3-20(37-27)15-5-6-15/h3,11-12,15,17H,2,4-10,13-14,27H2,1H3,(H,28,33)/b20-3-.

What are the key properties of methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 523.54 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 143999458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).