tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate

C20H28FN3O7S — CID 21462626

IUPACtert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(COS(C)(=O)=O)OC3=O)cc2F)CC1
InChIInChI=1S/C20H28FN3O7S/c1-20(2,3)31-18(25)23-9-7-22(8-10-23)17-6-5-14(11-16(17)21)24-12-15(30-19(24)26)13-29-32(4,27)28/h5-6,11,15H,7-10,12-13H2,1-4H3
InChIKeyVZMWICSAQKEPBS-UHFFFAOYSA-N
MW473.52 g/mol
LogP2.18
Rot. Bonds5

About tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 21462626) has the molecular formula C20H28FN3O7S and a molecular weight of 473.52 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
PubChem CID21462626
Molecular FormulaC20H28FN3O7S
Molecular Weight473.52 g/mol
Exact Mass473.16
IUPAC Nametert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(COS(C)(=O)=O)OC3=O)cc2F)CC1
InChIInChI=1S/C20H28FN3O7S/c1-20(2,3)31-18(25)23-9-7-22(8-10-23)17-6-5-14(11-16(17)21)24-12-15(30-19(24)26)13-29-32(4,27)28/h5-6,11,15H,7-10,12-13H2,1-4H3
InChIKeyVZMWICSAQKEPBS-UHFFFAOYSA-N
XLogP2.18
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-fluoro-4-[(5R)-5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]piperidine-1-carboxylate
CID 87941318
[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 90160088
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584
2-[1-[2-fluoro-4-[(5R)-5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-yl]-2-isocyanoacetic acid
CID 59754049
[(5R)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 154776170
benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 76738945
[3-[3-fluoro-4-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 18783918
[(5R)-3-[4-(6,6-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 59754043
[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 10760653
tert-butyl N-[[3-[3-fluoro-4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72519228
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 143613151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate (CID 21462626) is tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(COS(C)(=O)=O)OC3=O)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is VZMWICSAQKEPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O7S/c1-20(2,3)31-18(25)23-9-7-22(8-10-23)17-6-5-14(11-16(17)21)24-12-15(30-19(24)26)13-29-32(4,27)28/h5-6,11,15H,7-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 473.52 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 21462626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).