ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate

C9H13FO3 — CID 11217694

IUPACethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCCOC(=O)C(F)[C@H]1CC[C@@H]2O[C@@H]21
InChIInChI=1S/C9H13FO3/c1-2-12-9(11)7(10)5-3-4-6-8(5)13-6/h5-8H,2-4H2,1H3/t5-,6+,7?,8-/m1/s1
InChIKeyKHHLYQMKTOKJQS-JJFBUQMESA-N
MW188.20 g/mol
LogP1.07
Rot. Bonds3

About ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate

ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate (PubChem CID 11217694) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
PubChem CID11217694
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Nameethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCCOC(=O)C(F)[C@H]1CC[C@@H]2O[C@@H]21
InChIInChI=1S/C9H13FO3/c1-2-12-9(11)7(10)5-3-4-6-8(5)13-6/h5-8H,2-4H2,1H3/t5-,6+,7?,8-/m1/s1
InChIKeyKHHLYQMKTOKJQS-JJFBUQMESA-N
XLogP1.07
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315
methyl 2-{6-oxabicyclo[3.1.0]hexan-2-yl}acetate, Mixture of diastereomers
CID 73120746
methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 11506604
methyl (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
CID 11536801
Ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 10583016
ethyl (1S,2S,5S,6S)-6-fluoro-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 11424020
Methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate
CID 12961493
methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate
CID 22819799
methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 53780395
methyl 2-fluoro-2-[(1S,2R,3S,5R)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 58193982
Methyl((1r,2r,3r,5s)-3-{[tert-butyl(dimethyl)silyl]oxy}-6-oxabicyclo[3.1.0]hex-2-yl)fluoroacetate
CID 59434305
Methyl fluoro[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hex-2-yl]acetate
CID 59434307

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The IUPAC name of ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate (CID 11217694) is ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate.
What is the SMILES notation for ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The canonical SMILES for ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate is CCOC(=O)C(F)[C@H]1CC[C@@H]2O[C@@H]21.
What is the InChIKey of ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The InChIKey is KHHLYQMKTOKJQS-JJFBUQMESA-N. The full InChI is InChI=1S/C9H13FO3/c1-2-12-9(11)7(10)5-3-4-6-8(5)13-6/h5-8H,2-4H2,1H3/t5-,6+,7?,8-/m1/s1.
What are the key properties of ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate has a molecular weight of 188.20 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate is sourced from PubChem (CID 11217694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).