dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C23H20F2O4 — CID 102110796

IUPACdibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C2C=CC([C@@H]1C(=O)OCc1ccccc1)C2(F)F
InChIInChI=1S/C23H20F2O4/c24-23(25)17-11-12-18(23)20(22(27)29-14-16-9-5-2-6-10-16)19(17)21(26)28-13-15-7-3-1-4-8-15/h1-12,17-20H,13-14H2/t17?,18?,19-,20+
InChIKeySZBNRVVWVMAYQI-KHSMEXAKSA-N
MW398.41 g/mol
LogP4.16
Rot. Bonds6

About dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 102110796) has the molecular formula C23H20F2O4 and a molecular weight of 398.41 g/mol. Its IUPAC name is dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID102110796
Molecular FormulaC23H20F2O4
Molecular Weight398.41 g/mol
Exact Mass398.13
IUPAC Namedibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C2C=CC([C@@H]1C(=O)OCc1ccccc1)C2(F)F
InChIInChI=1S/C23H20F2O4/c24-23(25)17-11-12-18(23)20(22(27)29-14-16-9-5-2-6-10-16)19(17)21(26)28-13-15-7-3-1-4-8-15/h1-12,17-20H,13-14H2/t17?,18?,19-,20+
InChIKeySZBNRVVWVMAYQI-KHSMEXAKSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
benzyl 1,3-dioxole-2-carboxylate
CID 91151024
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150
trans-(2R,4R)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275154
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate
CID 18664013
2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate
CID 135063089

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 102110796) is dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is O=C(OCc1ccccc1)[C@@H]1C2C=CC([C@@H]1C(=O)OCc1ccccc1)C2(F)F.
What is the InChIKey of dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is SZBNRVVWVMAYQI-KHSMEXAKSA-N. The full InChI is InChI=1S/C23H20F2O4/c24-23(25)17-11-12-18(23)20(22(27)29-14-16-9-5-2-6-10-16)19(17)21(26)28-13-15-7-3-1-4-8-15/h1-12,17-20H,13-14H2/t17?,18?,19-,20+.
What are the key properties of dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 398.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 102110796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).