trans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid

C7H11F2NO2 — CID 167195732

IUPACtrans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid
SMILESCN[C@]1(C(=O)O)C[C@H]1CC(F)F
InChIInChI=1S/C7H11F2NO2/c1-10-7(6(11)12)3-4(7)2-5(8)9/h4-5,10H,2-3H2,1H3,(H,11,12)/t4-,7-/m1/s1
InChIKeyWPAFDGOBLZVDAY-CLZZGJSISA-N
MW179.17 g/mol
LogP0.70
Rot. Bonds4

About trans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid (PubChem CID 167195732) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is trans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid
PubChem CID167195732
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Nametrans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid
SMILESCN[C@]1(C(=O)O)C[C@H]1CC(F)F
InChIInChI=1S/C7H11F2NO2/c1-10-7(6(11)12)3-4(7)2-5(8)9/h4-5,10H,2-3H2,1H3,(H,11,12)/t4-,7-/m1/s1
InChIKeyWPAFDGOBLZVDAY-CLZZGJSISA-N
XLogP0.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid (CID 167195732) is trans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid is CN[C@]1(C(=O)O)C[C@H]1CC(F)F.
What is the InChIKey of trans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid?
The InChIKey is WPAFDGOBLZVDAY-CLZZGJSISA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-10-7(6(11)12)3-4(7)2-5(8)9/h4-5,10H,2-3H2,1H3,(H,11,12)/t4-,7-/m1/s1.
What are the key properties of trans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid has a molecular weight of 179.17 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167195732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).