ethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate

C11H13FN2O4 — CID 10515217

IUPACethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C[C@H](F)[C@]3(NC(=O)NC3=O)[C@@H]21
InChIInChI=1S/C11H13FN2O4/c1-2-18-8(15)6-4-3-5(12)11(7(4)6)9(16)13-10(17)14-11/h4-7H,2-3H2,1H3,(H2,13,14,16,17)/t4-,5-,6-,7-,11-/m0/s1
InChIKeyIJAAVCLVNANGGN-QIMCWZKGSA-N
MW256.23 g/mol
LogP-0.27
Rot. Bonds2

About ethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate

ethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate (PubChem CID 10515217) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is ethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate
PubChem CID10515217
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Nameethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C[C@H](F)[C@]3(NC(=O)NC3=O)[C@@H]21
InChIInChI=1S/C11H13FN2O4/c1-2-18-8(15)6-4-3-5(12)11(7(4)6)9(16)13-10(17)14-11/h4-7H,2-3H2,1H3,(H2,13,14,16,17)/t4-,5-,6-,7-,11-/m0/s1
InChIKeyIJAAVCLVNANGGN-QIMCWZKGSA-N
XLogP-0.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate?
The IUPAC name of ethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate (CID 10515217) is ethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2C[C@H](F)[C@]3(NC(=O)NC3=O)[C@@H]21.
What is the InChIKey of ethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate?
The InChIKey is IJAAVCLVNANGGN-QIMCWZKGSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-2-18-8(15)6-4-3-5(12)11(7(4)6)9(16)13-10(17)14-11/h4-7H,2-3H2,1H3,(H2,13,14,16,17)/t4-,5-,6-,7-,11-/m0/s1.
What are the key properties of ethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate?
ethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate has a molecular weight of 256.23 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S,5R,6S)-3-fluoro-2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate is sourced from PubChem (CID 10515217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).