ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate

C19H23NO6S — CID 118478511

IUPACethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
SMILESCCOC(=O)[C@@](C)(C[C@H]1CC(c2ccc(C#CCO)cc2)=NO1)S(C)(=O)=O
InChIInChI=1S/C19H23NO6S/c1-4-25-18(22)19(2,27(3,23)24)13-16-12-17(20-26-16)15-9-7-14(8-10-15)6-5-11-21/h7-10,16,21H,4,11-13H2,1-3H3/t16-,19-/m1/s1
InChIKeyMXRUBYRZFXQGTD-VQIMIIECSA-N
MW393.46 g/mol
LogP1.28
Rot. Bonds6

About ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate

ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate (PubChem CID 118478511) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
PubChem CID118478511
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Nameethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
SMILESCCOC(=O)[C@@](C)(C[C@H]1CC(c2ccc(C#CCO)cc2)=NO1)S(C)(=O)=O
InChIInChI=1S/C19H23NO6S/c1-4-25-18(22)19(2,27(3,23)24)13-16-12-17(20-26-16)15-9-7-14(8-10-15)6-5-11-21/h7-10,16,21H,4,11-13H2,1-3H3/t16-,19-/m1/s1
InChIKeyMXRUBYRZFXQGTD-VQIMIIECSA-N
XLogP1.28
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478475
ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469206
ethyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[(E)-prop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478468
ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478481
(2R)-3-[(5R)-3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118469146
3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118469113
ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469136
3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
CID 118469187
3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 134591139
benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 140770184
N-hydroxy-2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118469100
3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 123670571

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The IUPAC name of ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate (CID 118478511) is ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate.
What is the SMILES notation for ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The canonical SMILES for ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate is CCOC(=O)[C@@](C)(C[C@H]1CC(c2ccc(C#CCO)cc2)=NO1)S(C)(=O)=O.
What is the InChIKey of ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The InChIKey is MXRUBYRZFXQGTD-VQIMIIECSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-4-25-18(22)19(2,27(3,23)24)13-16-12-17(20-26-16)15-9-7-14(8-10-15)6-5-11-21/h7-10,16,21H,4,11-13H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate has a molecular weight of 393.46 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate is sourced from PubChem (CID 118478511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).