3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione

C35H34N4O9 — CID 163697786

IUPAC3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
SMILESCCC#Cc1ccc([C@H]2CN(C3CCC(=O)NC3=O)C(=O)O2)cc1.O=C1CCC(N2C[C@H](c3ccc(C#CCO)cc3)OC2=O)C(=O)N1
InChIInChI=1S/C18H18N2O4.C17H16N2O5/c1-2-3-4-12-5-7-13(8-6-12)15-11-20(18(23)24-15)14-9-10-16(21)19-17(14)22;20-9-1-2-11-3-5-12(6-4-11)14-10-19(17(23)24-14)13-7-8-15(21)18-16(13)22/h5-8,14-15H,2,9-11H2,1H3,(H,19,21,22);3-6,13-14,20H,7-10H2,(H,18,21,22)/t14?,15-;13?,14-/m11/s1
InChIKeyJYJWJPMJSURHAI-CFTBCDAESA-N
MW654.68 g/mol
LogP2.08
Rot. Bonds4

About 3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione

3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione (PubChem CID 163697786) has the molecular formula C35H34N4O9 and a molecular weight of 654.68 g/mol. Its IUPAC name is 3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
PubChem CID163697786
Molecular FormulaC35H34N4O9
Molecular Weight654.68 g/mol
Exact Mass654.23
IUPAC Name3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
SMILESCCC#Cc1ccc([C@H]2CN(C3CCC(=O)NC3=O)C(=O)O2)cc1.O=C1CCC(N2C[C@H](c3ccc(C#CCO)cc3)OC2=O)C(=O)N1
InChIInChI=1S/C18H18N2O4.C17H16N2O5/c1-2-3-4-12-5-7-13(8-6-12)15-11-20(18(23)24-15)14-9-10-16(21)19-17(14)22;20-9-1-2-11-3-5-12(6-4-11)14-10-19(17(23)24-14)13-7-8-15(21)18-16(13)22/h5-8,14-15H,2,9-11H2,1H3,(H,19,21,22);3-6,13-14,20H,7-10H2,(H,18,21,22)/t14?,15-;13?,14-/m11/s1
InChIKeyJYJWJPMJSURHAI-CFTBCDAESA-N
XLogP2.08
TPSA171.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.68
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate
CID 138695549
3-[(5S)-5-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 162504409
3-[(5S)-2-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 151819661
4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid
CID 166784354
3-[6-(3-bromoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134489375
3-(4-ethyl-2-oxopiperidin-1-yl)piperidine-2,6-dione
CID 163963632
3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163474346
3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 171508952
3-[6-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-propan-2-ylidenehydroxylamine
CID 176700072
4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159184861
3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177052347
2-(2,6-dioxopiperidin-3-yl)-5-(5-hydroxypent-1-ynyl)isoindole-1,3-dione
CID 138695542

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione (CID 163697786) is 3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione is CCC#Cc1ccc([C@H]2CN(C3CCC(=O)NC3=O)C(=O)O2)cc1.O=C1CCC(N2C[C@H](c3ccc(C#CCO)cc3)OC2=O)C(=O)N1.
What is the InChIKey of 3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione?
The InChIKey is JYJWJPMJSURHAI-CFTBCDAESA-N. The full InChI is InChI=1S/C18H18N2O4.C17H16N2O5/c1-2-3-4-12-5-7-13(8-6-12)15-11-20(18(23)24-15)14-9-10-16(21)19-17(14)22;20-9-1-2-11-3-5-12(6-4-11)14-10-19(17(23)24-14)13-7-8-15(21)18-16(13)22/h5-8,14-15H,2,9-11H2,1H3,(H,19,21,22);3-6,13-14,20H,7-10H2,(H,18,21,22)/t14?,15-;13?,14-/m11/s1.
What are the key properties of 3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione?
3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione has a molecular weight of 654.68 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 163697786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).