prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate

C20H24N2O7S — CID 50991015

IUPACprop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(OCC2CN(c3ccc(S(C)(=O)=O)cc3)C(=O)O2)CC1
InChIInChI=1S/C20H24N2O7S/c1-3-12-27-19(23)21-10-8-16(9-11-21)28-14-17-13-22(20(24)29-17)15-4-6-18(7-5-15)30(2,25)26/h1,4-7,16-17H,8-14H2,2H3
InChIKeyIPXOQEFHORSKGS-UHFFFAOYSA-N
MW436.49 g/mol
LogP1.67
Rot. Bonds6

About prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate

prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate (PubChem CID 50991015) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate
PubChem CID50991015
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Nameprop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(OCC2CN(c3ccc(S(C)(=O)=O)cc3)C(=O)O2)CC1
InChIInChI=1S/C20H24N2O7S/c1-3-12-27-19(23)21-10-8-16(9-11-21)28-14-17-13-22(20(24)29-17)15-4-6-18(7-5-15)30(2,25)26/h1,4-7,16-17H,8-14H2,2H3
InChIKeyIPXOQEFHORSKGS-UHFFFAOYSA-N
XLogP1.67
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate
CID 50992297
5-(aminomethyl)-3-(4-methylsulfonylphenyl)-1,3-oxazolidin-2-one
CID 14011249
tert-butyl 4-[2-fluoro-4-[(5R)-5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]piperidine-1-carboxylate
CID 87941318
ethyl 4-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-1-carboxylate
CID 86749980
tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 21462626
(5R)-3-(4-methylsulfonylphenyl)-5-(1,2-oxazol-3-yloxymethyl)-1,3-oxazolidin-2-one
CID 21356674
4-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-1-carboxylate
CID 23371834
[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 14368941
benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 76738945
[1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate
CID 22078367
prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4999351
tert-butyl 4-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylate
CID 99646556

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate (CID 50991015) is prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate is C#CCOC(=O)N1CCC(OCC2CN(c3ccc(S(C)(=O)=O)cc3)C(=O)O2)CC1.
What is the InChIKey of prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is IPXOQEFHORSKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-3-12-27-19(23)21-10-8-16(9-11-21)28-14-17-13-22(20(24)29-17)15-4-6-18(7-5-15)30(2,25)26/h1,4-7,16-17H,8-14H2,2H3.
What are the key properties of prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate?
prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 50991015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).