methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate

C15H18N2O2 — CID 117017237

IUPACmethyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCC(C#N)C2(C)C)c1
InChIInChI=1S/C15H18N2O2/c1-15(2)12(10-16)7-8-17(15)13-6-4-5-11(9-13)14(18)19-3/h4-6,9,12H,7-8H2,1-3H3
InChIKeyDLIUWSBYNKWCJD-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.60
Rot. Bonds2

About methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate

methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate (PubChem CID 117017237) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate
PubChem CID117017237
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCC(C#N)C2(C)C)c1
InChIInChI=1S/C15H18N2O2/c1-15(2)12(10-16)7-8-17(15)13-6-4-5-11(9-13)14(18)19-3/h4-6,9,12H,7-8H2,1-3H3
InChIKeyDLIUWSBYNKWCJD-UHFFFAOYSA-N
XLogP2.60
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate
CID 117019246
methyl 3-(4-hydroxy-2,2-dimethylpiperidin-1-yl)benzoate
CID 117019990
methyl 3-(5-amino-2,2-dimethylpiperidin-1-yl)benzoate
CID 117021047
methyl 3-(4-hydroxy-3,3-dimethylpiperidin-1-yl)benzoate
CID 117024249
methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate
CID 117028234
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
CID 2859931
methyl 3-(3-amino-2-oxopyrrolidin-1-yl)benzoate
CID 142835055
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
methyl 3-(2,2,3-trimethylmorpholin-4-yl)benzoate
CID 178103497
methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate
CID 91586710
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 3-(3-oxomorpholin-4-yl)benzoate
CID 165482126

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate (CID 117017237) is methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate is COC(=O)c1cccc(N2CCC(C#N)C2(C)C)c1.
What is the InChIKey of methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate?
The InChIKey is DLIUWSBYNKWCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2)12(10-16)7-8-17(15)13-6-4-5-11(9-13)14(18)19-3/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate?
methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate has a molecular weight of 258.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 117017237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).