2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate

C17H19FO4 — CID 141104368

IUPAC2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1(F)C2CCC(C(=O)OCc3ccccc3)C21
InChIInChI=1S/C17H19FO4/c1-2-21-16(20)17(18)13-9-8-12(14(13)17)15(19)22-10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3
InChIKeyPLZPXTMZPWTMEE-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.66
Rot. Bonds5

About 2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate

2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 141104368) has the molecular formula C17H19FO4 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID141104368
Molecular FormulaC17H19FO4
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Name2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1(F)C2CCC(C(=O)OCc3ccccc3)C21
InChIInChI=1S/C17H19FO4/c1-2-21-16(20)17(18)13-9-8-12(14(13)17)15(19)22-10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3
InChIKeyPLZPXTMZPWTMEE-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Norbornene-2-carboxylic acid benzyl ester
CID 4083792
1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 3137244
1-O-benzyl 5-O-methyl (2S)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanedioate
CID 118722467
Glutaric acid, 2-fluorobenzyl isobutyl ester
CID 91704405
Glutaric acid, 3-fluorobenzyl isobutyl ester
CID 91704406
Glutaric acid, 4-fluorobenzyl isobutyl ester
CID 91704409
Glutaric acid, 4-fluorobenzyl nonyl ester
CID 91704414
Glutaric acid, 3-fluorobenzyl nonyl ester
CID 91707220
ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate
CID 11196702
trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate
CID 134946040
2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate
CID 135063089
2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate
CID 135063307

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of 2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 141104368) is 2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for 2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)C1(F)C2CCC(C(=O)OCc3ccccc3)C21.
What is the InChIKey of 2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is PLZPXTMZPWTMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO4/c1-2-21-16(20)17(18)13-9-8-12(14(13)17)15(19)22-10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3.
What are the key properties of 2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate?
2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 306.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 141104368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).