(3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol

C13H19NO4 — CID 699713

IUPAC(3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol
SMILESCOc1ccc([C@H]2C[C@](O)(C(C)(C)O)NO2)cc1
InChIInChI=1S/C13H19NO4/c1-12(2,15)13(16)8-11(18-14-13)9-4-6-10(17-3)7-5-9/h4-7,11,14-16H,8H2,1-3H3/t11-,13+/m1/s1
InChIKeyXGDQSPVPXHNEOP-YPMHNXCESA-N
MW253.30 g/mol
LogP1.12
Rot. Bonds3

About (3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol

(3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol (PubChem CID 699713) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol
PubChem CID699713
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol
SMILESCOc1ccc([C@H]2C[C@](O)(C(C)(C)O)NO2)cc1
InChIInChI=1S/C13H19NO4/c1-12(2,15)13(16)8-11(18-14-13)9-4-6-10(17-3)7-5-9/h4-7,11,14-16H,8H2,1-3H3/t11-,13+/m1/s1
InChIKeyXGDQSPVPXHNEOP-YPMHNXCESA-N
XLogP1.12
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane
CID 62526803
5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazolidin-2-one
CID 82367269
(2S,5R)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)oxolane
CID 11807821
(3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol
CID 100945532
2-[2-(4-methoxyphenyl)piperidin-3-yl]propan-2-ol;hydrochloride
CID 21436294
2-ethyl-6-(4-methoxyphenyl)-2-methylmorpholine
CID 65101719
(1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98343380
[(2R)-1-(hydroxymethyl)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 121001967
5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane
CID 106352820
(3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine
CID 142953909
(3R,6S)-6-(4-methoxyphenyl)-3,5-dimethyl-3,6-dihydro-2H-oxazine
CID 124581354
(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 162348675

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol?
The IUPAC name of (3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol (CID 699713) is (3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol.
What is the SMILES notation for (3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol?
The canonical SMILES for (3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol is COc1ccc([C@H]2C[C@](O)(C(C)(C)O)NO2)cc1.
What is the InChIKey of (3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol?
The InChIKey is XGDQSPVPXHNEOP-YPMHNXCESA-N. The full InChI is InChI=1S/C13H19NO4/c1-12(2,15)13(16)8-11(18-14-13)9-4-6-10(17-3)7-5-9/h4-7,11,14-16H,8H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol?
(3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol has a molecular weight of 253.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol is sourced from PubChem (CID 699713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).