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

C25H27N3O6 — CID 59486995

IUPACmethyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1(c2nc(-c3ccccc3)c(-c3ccc(CO)cc3)o2)CCN(C(=O)N(C)O)CC1
InChIInChI=1S/C25H27N3O6/c1-27(32)24(31)28-14-12-25(13-15-28,23(30)33-2)22-26-20(18-6-4-3-5-7-18)21(34-22)19-10-8-17(16-29)9-11-19/h3-11,29,32H,12-16H2,1-2H3
InChIKeyCJZVTMXACNKCET-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.45
Rot. Bonds5

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

methyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate (PubChem CID 59486995) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate
PubChem CID59486995
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Namemethyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1(c2nc(-c3ccccc3)c(-c3ccc(CO)cc3)o2)CCN(C(=O)N(C)O)CC1
InChIInChI=1S/C25H27N3O6/c1-27(32)24(31)28-14-12-25(13-15-28,23(30)33-2)22-26-20(18-6-4-3-5-7-18)21(34-22)19-10-8-17(16-29)9-11-19/h3-11,29,32H,12-16H2,1-2H3
InChIKeyCJZVTMXACNKCET-UHFFFAOYSA-N
XLogP3.45
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
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 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate (CID 59486995) is methyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate is COC(=O)C1(c2nc(-c3ccccc3)c(-c3ccc(CO)cc3)o2)CCN(C(=O)N(C)O)CC1.
What is the InChIKey of methyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate?
The InChIKey is CJZVTMXACNKCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-27(32)24(31)28-14-12-25(13-15-28,23(30)33-2)22-26-20(18-6-4-3-5-7-18)21(34-22)19-10-8-17(16-29)9-11-19/h3-11,29,32H,12-16H2,1-2H3.
What are the key properties of methyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate?
methyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 59486995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).