trans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate

C11H13N3O3 — CID 66742386

IUPACtrans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)n1ccnc1)C(=O)OC
InChIInChI=1S/C11H13N3O3/c1-3-8-6-11(8,9(15)17-2)13-10(16)14-5-4-12-7-14/h3-5,7-8H,1,6H2,2H3,(H,13,16)/t8-,11-/m1/s1
InChIKeyPWODCCMCCYPXMX-LDYMZIIASA-N
MW235.24 g/mol
LogP0.56
Rot. Bonds3

About trans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate

trans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate (PubChem CID 66742386) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate
PubChem CID66742386
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Nametrans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)n1ccnc1)C(=O)OC
InChIInChI=1S/C11H13N3O3/c1-3-8-6-11(8,9(15)17-2)13-10(16)14-5-4-12-7-14/h3-5,7-8H,1,6H2,2H3,(H,13,16)/t8-,11-/m1/s1
InChIKeyPWODCCMCCYPXMX-LDYMZIIASA-N
XLogP0.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate (CID 66742386) is trans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)n1ccnc1)C(=O)OC.
What is the InChIKey of trans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate?
The InChIKey is PWODCCMCCYPXMX-LDYMZIIASA-N. The full InChI is InChI=1S/C11H13N3O3/c1-3-8-6-11(8,9(15)17-2)13-10(16)14-5-4-12-7-14/h3-5,7-8H,1,6H2,2H3,(H,13,16)/t8-,11-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate?
trans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-ethenyl-1-(imidazole-1-carbonylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 66742386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).