[(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate

C21H25FN4O6S — CID 163916031

IUPAC[(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate
SMILESC=C(C)S(=O)(=O)OC[C@H]1CN(c2ccc(N3CCC(C(C#N)C(N)=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H25FN4O6S/c1-13(2)33(29,30)31-12-16-11-26(21(28)32-16)15-3-4-19(18(22)9-15)25-7-5-14(6-8-25)17(10-23)20(24)27/h3-4,9,14,16-17H,1,5-8,11-12H2,2H3,(H2,24,27)/t16-,17?/m1/s1
InChIKeyQWHQKZLUUVOOQZ-TZHYSIJRSA-N
MW480.52 g/mol
LogP1.87
Rot. Bonds8

About [(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate

[(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate (PubChem CID 163916031) has the molecular formula C21H25FN4O6S and a molecular weight of 480.52 g/mol. Its IUPAC name is [(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate.

Molecular Properties

Compound Name[(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate
PubChem CID163916031
Molecular FormulaC21H25FN4O6S
Molecular Weight480.52 g/mol
Exact Mass480.15
IUPAC Name[(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate
SMILESC=C(C)S(=O)(=O)OC[C@H]1CN(c2ccc(N3CCC(C(C#N)C(N)=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H25FN4O6S/c1-13(2)33(29,30)31-12-16-11-26(21(28)32-16)15-3-4-19(18(22)9-15)25-7-5-14(6-8-25)17(10-23)20(24)27/h3-4,9,14,16-17H,1,5-8,11-12H2,2H3,(H2,24,27)/t16-,17?/m1/s1
InChIKeyQWHQKZLUUVOOQZ-TZHYSIJRSA-N
XLogP1.87
TPSA143.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.87
H-Bond Donors ≤ 51
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'}

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Related Compounds

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-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 89259788
N-[[3-[4-[4-(2-cyano-2-hydroxyethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 87954086
tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 21462626
2-[1-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidin-4-ylidene]propanenitrile
CID 69315436
[(5R)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 154776170
N-[[(5S)-3-[4-[4-[cyano(cyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11339414
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate
CID 166925768
ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate
CID 68699857
[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 90160088
6-[4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 21356602

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate?
The IUPAC name of [(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate (CID 163916031) is [(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate.
What is the SMILES notation for [(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate?
The canonical SMILES for [(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate is C=C(C)S(=O)(=O)OC[C@H]1CN(c2ccc(N3CCC(C(C#N)C(N)=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate?
The InChIKey is QWHQKZLUUVOOQZ-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H25FN4O6S/c1-13(2)33(29,30)31-12-16-11-26(21(28)32-16)15-3-4-19(18(22)9-15)25-7-5-14(6-8-25)17(10-23)20(24)27/h3-4,9,14,16-17H,1,5-8,11-12H2,2H3,(H2,24,27)/t16-,17?/m1/s1.
What are the key properties of [(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate?
[(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate has a molecular weight of 480.52 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate is sourced from PubChem (CID 163916031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).