dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate

C24H22N2O4 — CID 18664013

IUPACdibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate
SMILESN#CC[C@H]1[C@H](CC#N)[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H22N2O4/c25-13-11-19-20(12-14-26)22(24(28)30-16-18-9-5-2-6-10-18)21(19)23(27)29-15-17-7-3-1-4-8-17/h1-10,19-22H,11-12,15-16H2/t19-,20-,21-,22-/m0/s1
InChIKeyTXBSRGVUDWZCAK-CMOCDZPBSA-N
MW402.45 g/mol
LogP3.78
Rot. Bonds8

About dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate

dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate (PubChem CID 18664013) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate
PubChem CID18664013
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Namedibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate
SMILESN#CC[C@H]1[C@H](CC#N)[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H22N2O4/c25-13-11-19-20(12-14-26)22(24(28)30-16-18-9-5-2-6-10-18)21(19)23(27)29-15-17-7-3-1-4-8-17/h1-10,19-22H,11-12,15-16H2/t19-,20-,21-,22-/m0/s1
InChIKeyTXBSRGVUDWZCAK-CMOCDZPBSA-N
XLogP3.78
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102408258
benzyl 2-cyanoacetate
CID 560818
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
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 3-methyl-2H-azirine-2-carboxylate
CID 121219236
benzyl 3-cyanopropanoate
CID 14568318
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102110796
benzyl (3S)-3-amino-4-cyanobutanoate
CID 57089489

Frequently Asked Questions

What is the IUPAC name of dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate?
The IUPAC name of dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate (CID 18664013) is dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate is N#CC[C@H]1[C@H](CC#N)[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate?
The InChIKey is TXBSRGVUDWZCAK-CMOCDZPBSA-N. The full InChI is InChI=1S/C24H22N2O4/c25-13-11-19-20(12-14-26)22(24(28)30-16-18-9-5-2-6-10-18)21(19)23(27)29-15-17-7-3-1-4-8-17/h1-10,19-22H,11-12,15-16H2/t19-,20-,21-,22-/m0/s1.
What are the key properties of dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate?
dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 18664013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).