benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate

C24H26N4O6 — CID 173328646

IUPACbenzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate
SMILESNC(=NO)c1ccc(N2CC(C(=O)N3CCC(C(=O)OCc4ccccc4)CC3)OC2=O)cc1
InChIInChI=1S/C24H26N4O6/c25-21(26-32)17-6-8-19(9-7-17)28-14-20(34-24(28)31)22(29)27-12-10-18(11-13-27)23(30)33-15-16-4-2-1-3-5-16/h1-9,18,20,32H,10-15H2,(H2,25,26)
InChIKeyQKEZYJZTLVMDDW-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.09
Rot. Bonds6

About benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate

benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate (PubChem CID 173328646) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate
PubChem CID173328646
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Namebenzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate
SMILESNC(=NO)c1ccc(N2CC(C(=O)N3CCC(C(=O)OCc4ccccc4)CC3)OC2=O)cc1
InChIInChI=1S/C24H26N4O6/c25-21(26-32)17-6-8-19(9-7-17)28-14-20(34-24(28)31)22(29)27-12-10-18(11-13-27)23(30)33-15-16-4-2-1-3-5-16/h1-9,18,20,32H,10-15H2,(H2,25,26)
InChIKeyQKEZYJZTLVMDDW-UHFFFAOYSA-N
XLogP2.09
TPSA134.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate
CID 19965523
4-[2-oxo-5-(piperidine-1-carbonyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 140969498
1-[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylic acid
CID 57018188
benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate
CID 22377094
2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid
CID 151362663
[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate
CID 87106404
benzyl (5S)-3-methyl-2-oxo-1,3-oxazolidine-5-carboxylate
CID 14443169
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
CID 176728132
ethyl 1-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
CID 18423219
benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435036

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate (CID 173328646) is benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate is NC(=NO)c1ccc(N2CC(C(=O)N3CCC(C(=O)OCc4ccccc4)CC3)OC2=O)cc1.
What is the InChIKey of benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is QKEZYJZTLVMDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c25-21(26-32)17-6-8-19(9-7-17)28-14-20(34-24(28)31)22(29)27-12-10-18(11-13-27)23(30)33-15-16-4-2-1-3-5-16/h1-9,18,20,32H,10-15H2,(H2,25,26).
What are the key properties of benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate?
benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 173328646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).