1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H13ClF3NO5 — CID 159564629

IUPAC1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C=C(Cl)C(F)(F)F.O=C(O)c1ccon1
InChIInChI=1S/C9H10ClF3O2.C4H3NO3/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13;6-4(7)3-1-2-8-5-3/h3-4,6H,1-2H3,(H,14,15);1-2H,(H,6,7)/t4-,6-;/m0./s1
InChIKeyMHASXGDRKCUZOS-DPIOYBAHSA-N
MW355.70 g/mol
LogP3.40
Rot. Bonds3

About 1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 159564629) has the molecular formula C13H13ClF3NO5 and a molecular weight of 355.70 g/mol. Its IUPAC name is 1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID159564629
Molecular FormulaC13H13ClF3NO5
Molecular Weight355.70 g/mol
Exact Mass355.04
IUPAC Name1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C=C(Cl)C(F)(F)F.O=C(O)c1ccon1
InChIInChI=1S/C9H10ClF3O2.C4H3NO3/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13;6-4(7)3-1-2-8-5-3/h3-4,6H,1-2H3,(H,14,15);1-2H,(H,6,7)/t4-,6-;/m0./s1
InChIKeyMHASXGDRKCUZOS-DPIOYBAHSA-N
XLogP3.40
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.70
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid
CID 159564630
1,2-Oxazole-3-carboxylic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 174573659

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 159564629) is 1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C=C(Cl)C(F)(F)F.O=C(O)c1ccon1.
What is the InChIKey of 1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is MHASXGDRKCUZOS-DPIOYBAHSA-N. The full InChI is InChI=1S/C9H10ClF3O2.C4H3NO3/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13;6-4(7)3-1-2-8-5-3/h3-4,6H,1-2H3,(H,14,15);1-2H,(H,6,7)/t4-,6-;/m0./s1.
What are the key properties of 1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 355.70 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazole-3-carboxylic acid;trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 159564629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).