cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid

C15H13F3N2O4 — CID 122065416

About cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122065416) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 122065416
• Molecular Formula: C15H13F3N2O4
• Molecular Weight: 342.27 g/mol
• Exact Mass: 342.08
• IUPAC Name: cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid
• SMILES: CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc2oc(C(F)(F)F)nc2c1
• InChI: InChI=1S/C15H13F3N2O4/c1-14(2)9(10(14)12(22)23)11(21)19-6-3-4-8-7(5-6)20-13(24-8)15(16,17)18/h3-5,9-10H,1-2H3,(H,19,21)(H,22,23)/t9-,10+/m1/s1
• InChIKey: BQIKNJNATWYYEE-ZJUUUORDSA-N
• XLogP: 3.14
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.27
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 122065416) is cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc2oc(C(F)(F)F)nc2c1.

What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid?

The InChIKey is BQIKNJNATWYYEE-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c1-14(2)9(10(14)12(22)23)11(21)19-6-3-4-8-7(5-6)20-13(24-8)15(16,17)18/h3-5,9-10H,1-2H3,(H,19,21)(H,22,23)/t9-,10+/m1/s1.

What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid?

cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 342.27 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).