2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate

C18H23F2N2O7S- — CID 86591701

IUPAC2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate
SMILESCOC1(OC)CCN(c2ccc(N3C[C@@H](CCS(=O)(=O)[O-])OC3=O)cc2)CC1(F)F
InChIInChI=1S/C18H24F2N2O7S/c1-27-18(28-2)8-9-21(12-17(18,19)20)13-3-5-14(6-4-13)22-11-15(29-16(22)23)7-10-30(24,25)26/h3-6,15H,7-12H2,1-2H3,(H,24,25,26)/p-1/t15-/m1/s1
InChIKeyOVRZXWPGKMPREB-OAHLLOKOSA-M
MW449.45 g/mol
LogP1.78
Rot. Bonds7

About 2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate

2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate (PubChem CID 86591701) has the molecular formula C18H23F2N2O7S- and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate
PubChem CID86591701
Molecular FormulaC18H23F2N2O7S-
Molecular Weight449.45 g/mol
Exact Mass449.12
IUPAC Name2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate
SMILESCOC1(OC)CCN(c2ccc(N3C[C@@H](CCS(=O)(=O)[O-])OC3=O)cc2)CC1(F)F
InChIInChI=1S/C18H24F2N2O7S/c1-27-18(28-2)8-9-21(12-17(18,19)20)13-3-5-14(6-4-13)22-11-15(29-16(22)23)7-10-30(24,25)26/h3-6,15H,7-12H2,1-2H3,(H,24,25,26)/p-1/t15-/m1/s1
InChIKeyOVRZXWPGKMPREB-OAHLLOKOSA-M
XLogP1.78
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 51.78
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 69313146
(5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 59754129
5-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 67940442
5-(aminomethyl)-3-(4-methylsulfonylphenyl)-1,3-oxazolidin-2-one
CID 14011249
N-[[3-(4-tert-butylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 110328314
[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 14368941
(5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 162208673
5-(2-aminoethyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 82391857
5-(hydroxymethyl)-3-(4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 22014481
5-(hydroxymethyl)-3-[4-(methoxyamino)phenyl]-1,3-oxazolidin-2-one
CID 143663891
5-(2-hydroxyethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 117063689
1-[4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 23441457

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate?
The IUPAC name of 2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate (CID 86591701) is 2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate.
What is the SMILES notation for 2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate?
The canonical SMILES for 2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate is COC1(OC)CCN(c2ccc(N3C[C@@H](CCS(=O)(=O)[O-])OC3=O)cc2)CC1(F)F.
What is the InChIKey of 2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate?
The InChIKey is OVRZXWPGKMPREB-OAHLLOKOSA-M. The full InChI is InChI=1S/C18H24F2N2O7S/c1-27-18(28-2)8-9-21(12-17(18,19)20)13-3-5-14(6-4-13)22-11-15(29-16(22)23)7-10-30(24,25)26/h3-6,15H,7-12H2,1-2H3,(H,24,25,26)/p-1/t15-/m1/s1.
What are the key properties of 2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate?
2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate has a molecular weight of 449.45 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate is sourced from PubChem (CID 86591701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).