methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate

C12H17FO5 — CID 58193981

IUPACmethyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCCCC(=O)O[C@@H]1C[C@H](O)[C@@H]2[C@H]1[C@@]2(F)C(=O)OC
InChIInChI=1S/C12H17FO5/c1-3-4-8(15)18-7-5-6(14)9-10(7)12(9,13)11(16)17-2/h6-7,9-10,14H,3-5H2,1-2H3/t6-,7+,9+,10-,12+/m0/s1
InChIKeyNMHYBXZYLIEEMV-DDRAONLUSA-N
MW260.26 g/mol
LogP0.59
Rot. Bonds4

About methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate

methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 58193981) has the molecular formula C12H17FO5 and a molecular weight of 260.26 g/mol. Its IUPAC name is methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
PubChem CID58193981
Molecular FormulaC12H17FO5
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Namemethyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCCCC(=O)O[C@@H]1C[C@H](O)[C@@H]2[C@H]1[C@@]2(F)C(=O)OC
InChIInChI=1S/C12H17FO5/c1-3-4-8(15)18-7-5-6(14)9-10(7)12(9,13)11(16)17-2/h6-7,9-10,14H,3-5H2,1-2H3/t6-,7+,9+,10-,12+/m0/s1
InChIKeyNMHYBXZYLIEEMV-DDRAONLUSA-N
XLogP0.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 11506604
Methyl(1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 11665535
Methyl(1R,2R,4S,5S,6R)-2-{[tert-butyl(dimethyl)silyl]oxy}-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 11681051
ethyl (1R,2R,5S,6R)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 178199945
ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 178200167
ethyl (1R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 134895259
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 6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 20715391
methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate
CID 22819799
methyl (1S,2S,4R,5R)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 53466234
Methyl (1S,2S,4R,5R,6S)-2-(acetyloxy)-6-fluoro-4-hydroxybicyclo [3.1.0] hexane-6-carboxylate
CID 53466235

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate (CID 58193981) is methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate is CCCC(=O)O[C@@H]1C[C@H](O)[C@@H]2[C@H]1[C@@]2(F)C(=O)OC.
What is the InChIKey of methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is NMHYBXZYLIEEMV-DDRAONLUSA-N. The full InChI is InChI=1S/C12H17FO5/c1-3-4-8(15)18-7-5-6(14)9-10(7)12(9,13)11(16)17-2/h6-7,9-10,14H,3-5H2,1-2H3/t6-,7+,9+,10-,12+/m0/s1.
What are the key properties of methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 260.26 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 58193981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).