benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate

C24H27FN4O5 — CID 67054838

IUPACbenzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H27FN4O5/c1-17(30)26-14-20-15-29(24(32)34-20)19-7-8-22(21(25)13-19)27-9-11-28(12-10-27)23(31)33-16-18-5-3-2-4-6-18/h2-8,13,20H,9-12,14-16H2,1H3,(H,26,30)
InChIKeyCTQLUMJVOCQEBM-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.75
Rot. Bonds6

About benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate

benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 67054838) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID67054838
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Namebenzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H27FN4O5/c1-17(30)26-14-20-15-29(24(32)34-20)19-7-8-22(21(25)13-19)27-9-11-28(12-10-27)23(31)33-16-18-5-3-2-4-6-18/h2-8,13,20H,9-12,14-16H2,1H3,(H,26,30)
InChIKeyCTQLUMJVOCQEBM-UHFFFAOYSA-N
XLogP2.75
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidine-1-carboxylate
CID 54088345
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate
CID 142653702
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 10143894
(5R)-3-[3-fluoro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 90829570
N-[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]-2-phenylmethoxyacetamide
CID 70195606
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 76738945
[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid
CID 25029914
N-[[(5S)-3-[4-[4-(2-aminopropanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251719
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 57033738
4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide
CID 73056507

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate (CID 67054838) is benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate is CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is CTQLUMJVOCQEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-17(30)26-14-20-15-29(24(32)34-20)19-7-8-22(21(25)13-19)27-9-11-28(12-10-27)23(31)33-16-18-5-3-2-4-6-18/h2-8,13,20H,9-12,14-16H2,1H3,(H,26,30).
What are the key properties of benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 470.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67054838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).