ethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate

C10H12FN3O3 — CID 155426397

IUPACethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate
SMILESCCOC(=O)/C(=N/O)c1ncn2c1C[C@@H](F)C2
InChIInChI=1S/C10H12FN3O3/c1-2-17-10(15)9(13-16)8-7-3-6(11)4-14(7)5-12-8/h5-6,16H,2-4H2,1H3/b13-9+/t6-/m1/s1
InChIKeyUBQSIUHKGWDDJU-CDXKFZQQSA-N
MW241.22 g/mol
LogP0.52
Rot. Bonds3

About ethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate

ethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate (PubChem CID 155426397) has the molecular formula C10H12FN3O3 and a molecular weight of 241.22 g/mol. Its IUPAC name is ethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate
PubChem CID155426397
Molecular FormulaC10H12FN3O3
Molecular Weight241.22 g/mol
Exact Mass241.09
IUPAC Nameethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate
SMILESCCOC(=O)/C(=N/O)c1ncn2c1C[C@@H](F)C2
InChIInChI=1S/C10H12FN3O3/c1-2-17-10(15)9(13-16)8-7-3-6(11)4-14(7)5-12-8/h5-6,16H,2-4H2,1H3/b13-9+/t6-/m1/s1
InChIKeyUBQSIUHKGWDDJU-CDXKFZQQSA-N
XLogP0.52
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate?
The IUPAC name of ethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate (CID 155426397) is ethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate.
What is the SMILES notation for ethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate?
The canonical SMILES for ethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate is CCOC(=O)/C(=N/O)c1ncn2c1C[C@@H](F)C2.
What is the InChIKey of ethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate?
The InChIKey is UBQSIUHKGWDDJU-CDXKFZQQSA-N. The full InChI is InChI=1S/C10H12FN3O3/c1-2-17-10(15)9(13-16)8-7-3-6(11)4-14(7)5-12-8/h5-6,16H,2-4H2,1H3/b13-9+/t6-/m1/s1.
What are the key properties of ethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate?
ethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate has a molecular weight of 241.22 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-hydroxyiminoacetate is sourced from PubChem (CID 155426397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).