[(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate

C20H25NO4S — CID 58583045

IUPAC[(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CN(C(C)C)[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C20H25NO4S/c1-15(2)21-13-18(25-20(21)17-7-5-4-6-8-17)14-24-26(22,23)19-11-9-16(3)10-12-19/h4-12,15,18,20H,13-14H2,1-3H3/t18-,20+/m1/s1
InChIKeyNHPHEXHPXOZAHM-QUCCMNQESA-N
MW375.49 g/mol
LogP3.51
Rot. Bonds6

About [(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate

[(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 58583045) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is [(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID58583045
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name[(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CN(C(C)C)[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C20H25NO4S/c1-15(2)21-13-18(25-20(21)17-7-5-4-6-8-17)14-24-26(22,23)19-11-9-16(3)10-12-19/h4-12,15,18,20H,13-14H2,1-3H3/t18-,20+/m1/s1
InChIKeyNHPHEXHPXOZAHM-QUCCMNQESA-N
XLogP3.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-Benzyl-5-methyl-2-(4-methylsulfonylphenyl)-1,3-oxazolidin-4-one
CID 76326472
Benzyl 2,2-dimethyl-5-[2-(p-tolylsulfonyloxy)ethyl]oxazolidine-3-carboxylate
CID 390241
1,3-Oxazine, tetrahydro-3-((4-methylphenyl)sulfonyl)-6-(4-morpholinylmethyl)-2-phenyl-
CID 218558
6-(Methoxymethyl)-3-(4-methylbenzene-1-sulfonyl)-2-phenyl-1,3-oxazinane
CID 218606
3-(4-Methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine
CID 12492334
Phenylmethyl (3R)-3-(((4-methylphenyl)sulfonyl)oxy)-1-pyrrolidinecarboxylate
CID 15197576
(R)-[(R)-3-Benzyl-2-oxooxazolidin-4-yl][4-(methylsulfonyl)phenyl]methyl acetate
CID 56594939
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidin-3-ol
CID 57542209
(RS)-2-(4-Fluoro-phenyl)-1-(4-methoxymethyl-benzenesulfonyl)-pyrrolidine
CID 21706731
(2S)-2-(4-fluorophenyl)-1-[4-(methoxymethyl)phenyl]sulfonylpyrrolidine
CID 69692998
Tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 146598183
4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide
CID 11059376

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (CID 58583045) is [(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CN(C(C)C)[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of [(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is NHPHEXHPXOZAHM-QUCCMNQESA-N. The full InChI is InChI=1S/C20H25NO4S/c1-15(2)21-13-18(25-20(21)17-7-5-4-6-8-17)14-24-26(22,23)19-11-9-16(3)10-12-19/h4-12,15,18,20H,13-14H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of [(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
[(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 375.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58583045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).