[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate

C23H26N4O6 — CID 56679831

IUPAC[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OC[C@H]2OC(=O)N[C@@H]2CN2CCN(c3ccccc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H26N4O6/c1-16-18(8-5-9-20(16)27(30)31)22(28)32-15-21-19(24-23(29)33-21)14-25-10-12-26(13-11-25)17-6-3-2-4-7-17/h2-9,19,21H,10-15H2,1H3,(H,24,29)/t19-,21-/m1/s1
InChIKeyPWEPIOVOEOYCAT-TZIWHRDSSA-N
MW454.48 g/mol
LogP2.36
Rot. Bonds7

About [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate

[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate (PubChem CID 56679831) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate
PubChem CID56679831
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OC[C@H]2OC(=O)N[C@@H]2CN2CCN(c3ccccc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H26N4O6/c1-16-18(8-5-9-20(16)27(30)31)22(28)32-15-21-19(24-23(29)33-21)14-25-10-12-26(13-11-25)17-6-3-2-4-7-17/h2-9,19,21H,10-15H2,1H3,(H,24,29)/t19-,21-/m1/s1
InChIKeyPWEPIOVOEOYCAT-TZIWHRDSSA-N
XLogP2.36
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate?
The IUPAC name of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate (CID 56679831) is [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OC[C@H]2OC(=O)N[C@@H]2CN2CCN(c3ccccc3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate?
The InChIKey is PWEPIOVOEOYCAT-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-16-18(8-5-9-20(16)27(30)31)22(28)32-15-21-19(24-23(29)33-21)14-25-10-12-26(13-11-25)17-6-3-2-4-7-17/h2-9,19,21H,10-15H2,1H3,(H,24,29)/t19-,21-/m1/s1.
What are the key properties of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate?
[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate has a molecular weight of 454.48 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 56679831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).