trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

C11H15NO3 — CID 178197210

IUPACtrans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1noc(C)c1[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H15NO3/c1-5-7(6(2)15-12-5)8-9(10(13)14)11(8,3)4/h8-9H,1-4H3,(H,13,14)/t8-,9+/m0/s1
InChIKeyWXTJCTRIJLNIDI-DTWKUNHWSA-N
MW209.24 g/mol
LogP2.12
Rot. Bonds2

About trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 178197210) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID178197210
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nametrans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1noc(C)c1[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H15NO3/c1-5-7(6(2)15-12-5)8-9(10(13)14)11(8,3)4/h8-9H,1-4H3,(H,13,14)/t8-,9+/m0/s1
InChIKeyWXTJCTRIJLNIDI-DTWKUNHWSA-N
XLogP2.12
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 178197210) is trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1noc(C)c1[C@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WXTJCTRIJLNIDI-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H15NO3/c1-5-7(6(2)15-12-5)8-9(10(13)14)11(8,3)4/h8-9H,1-4H3,(H,13,14)/t8-,9+/m0/s1.
What are the key properties of trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 209.24 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 178197210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).