benzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate

C27H27NO3 — CID 23213418

IUPACbenzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate
SMILESO=C(CC1CC(N(Cc2ccccc2)Cc2ccccc2)C1=O)OCc1ccccc1
InChIInChI=1S/C27H27NO3/c29-26(31-20-23-14-8-3-9-15-23)17-24-16-25(27(24)30)28(18-21-10-4-1-5-11-21)19-22-12-6-2-7-13-22/h1-15,24-25H,16-20H2
InChIKeyVISWCKKOIJCJJJ-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.78
Rot. Bonds9

About benzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate

benzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate (PubChem CID 23213418) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is benzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate
PubChem CID23213418
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Namebenzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate
SMILESO=C(CC1CC(N(Cc2ccccc2)Cc2ccccc2)C1=O)OCc1ccccc1
InChIInChI=1S/C27H27NO3/c29-26(31-20-23-14-8-3-9-15-23)17-24-16-25(27(24)30)28(18-21-10-4-1-5-11-21)19-22-12-6-2-7-13-22/h1-15,24-25H,16-20H2
InChIKeyVISWCKKOIJCJJJ-UHFFFAOYSA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl 2-(4-methylcyclohexyl)acetate
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CID 146279077
benzyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 155012287
benzyl 2-aminoacetate
CID 122130027
7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate
CID 159547648
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
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CID 135265580

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate?
The IUPAC name of benzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate (CID 23213418) is benzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate.
What is the SMILES notation for benzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate?
The canonical SMILES for benzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate is O=C(CC1CC(N(Cc2ccccc2)Cc2ccccc2)C1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate?
The InChIKey is VISWCKKOIJCJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c29-26(31-20-23-14-8-3-9-15-23)17-24-16-25(27(24)30)28(18-21-10-4-1-5-11-21)19-22-12-6-2-7-13-22/h1-15,24-25H,16-20H2.
What are the key properties of benzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate?
benzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate has a molecular weight of 413.52 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(dibenzylamino)-2-oxocyclobutyl]acetate is sourced from PubChem (CID 23213418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).