trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate

C9H10F3NO3 — CID 58938983

IUPACtrans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H10F3NO3/c1-3-5-4-8(5,7(15)16-2)13-6(14)9(10,11)12/h3,5H,1,4H2,2H3,(H,13,14)/t5-,8-/m1/s1
InChIKeyIGSXQEAOAVGYBW-SVGQVSJJSA-N
MW237.18 g/mol
LogP0.78
Rot. Bonds3

About trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate

trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate (PubChem CID 58938983) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
PubChem CID58938983
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Nametrans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H10F3NO3/c1-3-5-4-8(5,7(15)16-2)13-6(14)9(10,11)12/h3,5H,1,4H2,2H3,(H,13,14)/t5-,8-/m1/s1
InChIKeyIGSXQEAOAVGYBW-SVGQVSJJSA-N
XLogP0.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate (CID 58938983) is trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate?
The InChIKey is IGSXQEAOAVGYBW-SVGQVSJJSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-3-5-4-8(5,7(15)16-2)13-6(14)9(10,11)12/h3,5H,1,4H2,2H3,(H,13,14)/t5-,8-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate?
trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate has a molecular weight of 237.18 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 58938983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).