ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate

C14H23NO5S — CID 114372427

IUPACethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C(C)(C)S(C)(=O)=O)nc1CC(C)C
InChIInChI=1S/C14H23NO5S/c1-7-19-12(16)11-10(8-9(2)3)15-13(20-11)14(4,5)21(6,17)18/h9H,7-8H2,1-6H3
InChIKeyRQVHUYWSKDNZCW-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.33
Rot. Bonds6

About ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate

ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate (PubChem CID 114372427) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate
PubChem CID114372427
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Nameethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C(C)(C)S(C)(=O)=O)nc1CC(C)C
InChIInChI=1S/C14H23NO5S/c1-7-19-12(16)11-10(8-9(2)3)15-13(20-11)14(4,5)21(6,17)18/h9H,7-8H2,1-6H3
InChIKeyRQVHUYWSKDNZCW-UHFFFAOYSA-N
XLogP2.33
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(2-methylsulfonylpropan-2-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371378
ethyl 2-(3-methylfuran-2-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372592
ethyl 4-(2-methylpropyl)-2-(propoxymethyl)-1,3-oxazole-5-carboxylate
CID 114018784
ethyl 2-(2-methylcyclopropyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372636
ethyl 2-(3-methoxybutyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372629
ethyl 2-(3-methylphenyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372587
ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 107967024
2-tert-butyl-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374559
ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371351
ethyl 2-(2-methyloxolan-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372659
ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate
CID 169163245
ethyl 4-ethyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylate
CID 104842589

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate (CID 114372427) is ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(C(C)(C)S(C)(=O)=O)nc1CC(C)C.
What is the InChIKey of ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate?
The InChIKey is RQVHUYWSKDNZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-7-19-12(16)11-10(8-9(2)3)15-13(20-11)14(4,5)21(6,17)18/h9H,7-8H2,1-6H3.
What are the key properties of ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate?
ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 114372427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).