tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate

C39H46N4O13 — CID 167629372

IUPACtert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC(N2CC(c3ccc(O)cc3)OC2=O)C1=O.Cc1ccc(C2CN(C3CCC(=O)N(C(=O)OC(C)(C)C)C3=O)C(=O)O2)cc1
InChIInChI=1S/C20H24N2O6.C19H22N2O7/c1-12-5-7-13(8-6-12)15-11-21(18(25)27-15)14-9-10-16(23)22(17(14)24)19(26)28-20(2,3)4;1-19(2,3)28-18(26)21-15(23)9-8-13(16(21)24)20-10-14(27-17(20)25)11-4-6-12(22)7-5-11/h5-8,14-15H,9-11H2,1-4H3;4-7,13-14,22H,8-10H2,1-3H3
InChIKeyNOLUODPAWPCFFQ-UHFFFAOYSA-N
MW778.81 g/mol
LogP5.28
Rot. Bonds4

About tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate

tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate (PubChem CID 167629372) has the molecular formula C39H46N4O13 and a molecular weight of 778.81 g/mol. Its IUPAC name is tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate
PubChem CID167629372
Molecular FormulaC39H46N4O13
Molecular Weight778.81 g/mol
Exact Mass778.31
IUPAC Nametert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC(N2CC(c3ccc(O)cc3)OC2=O)C1=O.Cc1ccc(C2CN(C3CCC(=O)N(C(=O)OC(C)(C)C)C3=O)C(=O)O2)cc1
InChIInChI=1S/C20H24N2O6.C19H22N2O7/c1-12-5-7-13(8-6-12)15-11-21(18(25)27-15)14-9-10-16(23)22(17(14)24)19(26)28-20(2,3)4;1-19(2,3)28-18(26)21-15(23)9-8-13(16(21)24)20-10-14(27-17(20)25)11-4-6-12(22)7-5-11/h5-8,14-15H,9-11H2,1-4H3;4-7,13-14,22H,8-10H2,1-3H3
InChIKeyNOLUODPAWPCFFQ-UHFFFAOYSA-N
XLogP5.28
TPSA206.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.81
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
CID 159218529
3-[(5S)-5-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 162504409
tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
CID 138467667
tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
CID 147054777
3-tert-butyl-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 83896556
tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786
tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 131873358
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl 3-(dimethylamino)-2,6-dioxopiperidine-1-carboxylate
CID 170979636
tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
CID 138466780
tert-butyl 2-(4-hydroxyphenyl)-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
CID 53485911
tert-butyl 3-[7-[9-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]-2,8-dioxononyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 167688471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate (CID 167629372) is tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCC(N2CC(c3ccc(O)cc3)OC2=O)C1=O.Cc1ccc(C2CN(C3CCC(=O)N(C(=O)OC(C)(C)C)C3=O)C(=O)O2)cc1.
What is the InChIKey of tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate?
The InChIKey is NOLUODPAWPCFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6.C19H22N2O7/c1-12-5-7-13(8-6-12)15-11-21(18(25)27-15)14-9-10-16(23)22(17(14)24)19(26)28-20(2,3)4;1-19(2,3)28-18(26)21-15(23)9-8-13(16(21)24)20-10-14(27-17(20)25)11-4-6-12(22)7-5-11/h5-8,14-15H,9-11H2,1-4H3;4-7,13-14,22H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate?
tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate has a molecular weight of 778.81 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 167629372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).