benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate

C15H17NO2 — CID 146204157

IUPACbenzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate
SMILESCC1(C#N)CC(C)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO2/c1-14(11-16)9-15(2,10-14)13(17)18-8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3
InChIKeyQFAGOKALJBVZLS-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.06
Rot. Bonds3

About benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate

benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate (PubChem CID 146204157) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate
PubChem CID146204157
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namebenzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate
SMILESCC1(C#N)CC(C)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO2/c1-14(11-16)9-15(2,10-14)13(17)18-8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3
InChIKeyQFAGOKALJBVZLS-UHFFFAOYSA-N
XLogP3.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate?
The IUPAC name of benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate (CID 146204157) is benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate is CC1(C#N)CC(C)(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate?
The InChIKey is QFAGOKALJBVZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-14(11-16)9-15(2,10-14)13(17)18-8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3.
What are the key properties of benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate?
benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 146204157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).