benzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate

C20H22N2O4 — CID 166313809

IUPACbenzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate
SMILESO=C(CCCc1cnccn1)OC1CC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H22N2O4/c23-19(8-4-7-17-13-21-9-10-22-17)26-18-11-16(12-18)20(24)25-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,16,18H,4,7-8,11-12,14H2
InChIKeyXLDKQRVINVOJLP-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.86
Rot. Bonds8

About benzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate

benzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate (PubChem CID 166313809) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is benzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate
PubChem CID166313809
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namebenzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate
SMILESO=C(CCCc1cnccn1)OC1CC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H22N2O4/c23-19(8-4-7-17-13-21-9-10-22-17)26-18-11-16(12-18)20(24)25-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,16,18H,4,7-8,11-12,14H2
InChIKeyXLDKQRVINVOJLP-UHFFFAOYSA-N
XLogP2.86
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate?
The IUPAC name of benzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate (CID 166313809) is benzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate.
What is the SMILES notation for benzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate?
The canonical SMILES for benzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate is O=C(CCCc1cnccn1)OC1CC(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate?
The InChIKey is XLDKQRVINVOJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-19(8-4-7-17-13-21-9-10-22-17)26-18-11-16(12-18)20(24)25-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,16,18H,4,7-8,11-12,14H2.
What are the key properties of benzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate?
benzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-pyrazin-2-ylbutanoyloxy)cyclobutane-1-carboxylate is sourced from PubChem (CID 166313809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).