2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate

C17H19FO5 — CID 141104366

IUPAC2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1C2CC(O)C(C(=O)OCc3ccccc3)C21F
InChIInChI=1S/C17H19FO5/c1-2-22-15(20)13-11-8-12(19)14(17(11,13)18)16(21)23-9-10-6-4-3-5-7-10/h3-7,11-14,19H,2,8-9H2,1H3
InChIKeyZYOSGGQMQJOEQM-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.63
Rot. Bonds5

About 2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate

2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 141104366) has the molecular formula C17H19FO5 and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID141104366
Molecular FormulaC17H19FO5
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1C2CC(O)C(C(=O)OCc3ccccc3)C21F
InChIInChI=1S/C17H19FO5/c1-2-22-15(20)13-11-8-12(19)14(17(11,13)18)16(21)23-9-10-6-4-3-5-7-10/h3-7,11-14,19H,2,8-9H2,1H3
InChIKeyZYOSGGQMQJOEQM-UHFFFAOYSA-N
XLogP1.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate
CID 135063089
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of 2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 141104366) is 2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for 2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)C1C2CC(O)C(C(=O)OCc3ccccc3)C21F.
What is the InChIKey of 2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is ZYOSGGQMQJOEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO5/c1-2-22-15(20)13-11-8-12(19)14(17(11,13)18)16(21)23-9-10-6-4-3-5-7-10/h3-7,11-14,19H,2,8-9H2,1H3.
What are the key properties of 2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate?
2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 322.33 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 6-O-ethyl 1-fluoro-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 141104366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).