methyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate

C25H26ClN3O6 — CID 89031788

IUPACmethyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(OC)cc3)o2)CCN(C(=O)N(C)O)CC1
InChIInChI=1S/C25H26ClN3O6/c1-28(32)24(31)29-14-12-25(13-15-29,23(30)34-3)22-27-20(16-4-8-18(26)9-5-16)21(35-22)17-6-10-19(33-2)11-7-17/h4-11,32H,12-15H2,1-3H3
InChIKeyZWOCTNASWREJSE-UHFFFAOYSA-N
MW499.95 g/mol
LogP4.62
Rot. Bonds5

About methyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate

methyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate (PubChem CID 89031788) has the molecular formula C25H26ClN3O6 and a molecular weight of 499.95 g/mol. Its IUPAC name is methyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate
PubChem CID89031788
Molecular FormulaC25H26ClN3O6
Molecular Weight499.95 g/mol
Exact Mass499.15
IUPAC Namemethyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(OC)cc3)o2)CCN(C(=O)N(C)O)CC1
InChIInChI=1S/C25H26ClN3O6/c1-28(32)24(31)29-14-12-25(13-15-29,23(30)34-3)22-27-20(16-4-8-18(26)9-5-16)21(35-22)17-6-10-19(33-2)11-7-17/h4-11,32H,12-15H2,1-3H3
InChIKeyZWOCTNASWREJSE-UHFFFAOYSA-N
XLogP4.62
TPSA105.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 methyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate (CID 89031788) is methyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate is COC(=O)C1(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(OC)cc3)o2)CCN(C(=O)N(C)O)CC1.
What is the InChIKey of methyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate?
The InChIKey is ZWOCTNASWREJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O6/c1-28(32)24(31)29-14-12-25(13-15-29,23(30)34-3)22-27-20(16-4-8-18(26)9-5-16)21(35-22)17-6-10-19(33-2)11-7-17/h4-11,32H,12-15H2,1-3H3.
What are the key properties of methyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate?
methyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate has a molecular weight of 499.95 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[hydroxy(methyl)carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 89031788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).