trans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate

C9H15NO2 — CID 59319320

IUPACtrans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC)C(=O)OCC
InChIInChI=1S/C9H15NO2/c1-4-7-6-9(7,10-3)8(11)12-5-2/h4,7,10H,1,5-6H2,2-3H3/t7-,9-/m1/s1
InChIKeyRYKAIXIEMIDIIM-VXNVDRBHSA-N
MW169.22 g/mol
LogP0.71
Rot. Bonds4

About trans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate (PubChem CID 59319320) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate
PubChem CID59319320
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nametrans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC)C(=O)OCC
InChIInChI=1S/C9H15NO2/c1-4-7-6-9(7,10-3)8(11)12-5-2/h4,7,10H,1,5-6H2,2-3H3/t7-,9-/m1/s1
InChIKeyRYKAIXIEMIDIIM-VXNVDRBHSA-N
XLogP0.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate (CID 59319320) is trans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC)C(=O)OCC.
What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate?
The InChIKey is RYKAIXIEMIDIIM-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-7-6-9(7,10-3)8(11)12-5-2/h4,7,10H,1,5-6H2,2-3H3/t7-,9-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-ethenyl-1-(methylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 59319320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).