[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate

C22H30FN3O6 — CID 90733290

IUPAC[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)O[C@@H]1CN(c2ccc(C3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1)C(C)(C)C
InChIInChI=1S/C22H30FN3O6/c1-22(2,3)24(4)20(29)31-19-12-26(21(30)32-19)15-5-6-16(17(23)11-15)14-7-9-25(10-8-14)18(28)13-27/h5-6,11,14,19,27H,7-10,12-13H2,1-4H3/t19-/m0/s1
InChIKeyBQMGQPSVHHHOHY-IBGZPJMESA-N
MW451.50 g/mol
LogP2.67
Rot. Bonds4

About [(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate

[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate (PubChem CID 90733290) has the molecular formula C22H30FN3O6 and a molecular weight of 451.50 g/mol. Its IUPAC name is [(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate
PubChem CID90733290
Molecular FormulaC22H30FN3O6
Molecular Weight451.50 g/mol
Exact Mass451.21
IUPAC Name[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)O[C@@H]1CN(c2ccc(C3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1)C(C)(C)C
InChIInChI=1S/C22H30FN3O6/c1-22(2,3)24(4)20(29)31-19-12-26(21(30)32-19)15-5-6-16(17(23)11-15)14-7-9-25(10-8-14)18(28)13-27/h5-6,11,14,19,27H,7-10,12-13H2,1-4H3/t19-/m0/s1
InChIKeyBQMGQPSVHHHOHY-IBGZPJMESA-N
XLogP2.67
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11303432
N-[[(5S)-3-[3,5-difluoro-4-[(1S,5R)-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11304392
N-[[(5S)-3-[3-fluoro-4-[(1R,5S)-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11349846
N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-3-(2-hydroxy-2-methylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11396009
N-[[(5S)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18716149
N-[[(5S)-3-[4-[(1S,5R)-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44408214
(S)-(-)-N-[[3-[4-[1-(Hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide
CID 9549076
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-2-hydroxyacetamide
CID 11177487
N-[[(5S)-3-[3-fluoro-4-[(1R,5S)-3-[(2S)-2-hydroxypropanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11200560
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]phenyl]methyl]-2-hydroxyacetamide
CID 11270446
N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-3-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11351612
N-[[(5S)-3-[3-fluoro-4-[(1R,5S)-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 11373112

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate?
The IUPAC name of [(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate (CID 90733290) is [(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate is CN(C(=O)O[C@@H]1CN(c2ccc(C3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1)C(C)(C)C.
What is the InChIKey of [(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate?
The InChIKey is BQMGQPSVHHHOHY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30FN3O6/c1-22(2,3)24(4)20(29)31-19-12-26(21(30)32-19)15-5-6-16(17(23)11-15)14-7-9-25(10-8-14)18(28)13-27/h5-6,11,14,19,27H,7-10,12-13H2,1-4H3/t19-/m0/s1.
What are the key properties of [(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate?
[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate has a molecular weight of 451.50 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl] N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 90733290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).