3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid

C15H16F3NO4 — CID 124686690

IUPAC3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@H]1C[C@H]1c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H16F3NO4/c1-19(7-6-13(20)21)14(22)11-8-10(11)9-4-2-3-5-12(9)23-15(16,17)18/h2-5,10-11H,6-8H2,1H3,(H,20,21)/t10-,11-/m0/s1
InChIKeySHUAXTWABVUPTH-QWRGUYRKSA-N
MW331.29 g/mol
LogP2.62
Rot. Bonds6

About 3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid

3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid (PubChem CID 124686690) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid
PubChem CID124686690
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@H]1C[C@H]1c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H16F3NO4/c1-19(7-6-13(20)21)14(22)11-8-10(11)9-4-2-3-5-12(9)23-15(16,17)18/h2-5,10-11H,6-8H2,1H3,(H,20,21)/t10-,11-/m0/s1
InChIKeySHUAXTWABVUPTH-QWRGUYRKSA-N
XLogP2.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid (CID 124686690) is 3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)[C@H]1C[C@H]1c1ccccc1OC(F)(F)F.
What is the InChIKey of 3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid?
The InChIKey is SHUAXTWABVUPTH-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-19(7-6-13(20)21)14(22)11-8-10(11)9-4-2-3-5-12(9)23-15(16,17)18/h2-5,10-11H,6-8H2,1H3,(H,20,21)/t10-,11-/m0/s1.
What are the key properties of 3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid?
3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid has a molecular weight of 331.29 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 124686690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).