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

C10H12FN3O2 — CID 168793445

IUPACethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)c1ncn2c1C[C@@H](F)C2
InChIInChI=1S/C10H12FN3O2/c1-2-16-10(15)8(12)9-7-3-6(11)4-14(7)5-13-9/h5-6,12H,2-4H2,1H3/b12-8-/t6-/m1/s1
InChIKeyVDMQSDKSCAGMJB-UMZRBQTHSA-N
MW225.22 g/mol
LogP0.71
Rot. Bonds3

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

ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate (PubChem CID 168793445) has the molecular formula C10H12FN3O2 and a molecular weight of 225.22 g/mol. Its IUPAC name is ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate.

Molecular Properties

Compound Nameethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate
PubChem CID168793445
Molecular FormulaC10H12FN3O2
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Nameethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)c1ncn2c1C[C@@H](F)C2
InChIInChI=1S/C10H12FN3O2/c1-2-16-10(15)8(12)9-7-3-6(11)4-14(7)5-13-9/h5-6,12H,2-4H2,1H3/b12-8-/t6-/m1/s1
InChIKeyVDMQSDKSCAGMJB-UMZRBQTHSA-N
XLogP0.71
TPSA67.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate?
The IUPAC name of ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate (CID 168793445) is ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate.
What is the SMILES notation for ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate?
The canonical SMILES for ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate is [H]/N=C(\C(=O)OCC)c1ncn2c1C[C@@H](F)C2.
What is the InChIKey of ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate?
The InChIKey is VDMQSDKSCAGMJB-UMZRBQTHSA-N. The full InChI is InChI=1S/C10H12FN3O2/c1-2-16-10(15)8(12)9-7-3-6(11)4-14(7)5-13-9/h5-6,12H,2-4H2,1H3/b12-8-/t6-/m1/s1.
What are the key properties of ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate?
ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate has a molecular weight of 225.22 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-iminoacetate is sourced from PubChem (CID 168793445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).