methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate

C14H16N2O2 — CID 117022475

IUPACmethyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C#N)C2C)cc1
InChIInChI=1S/C14H16N2O2/c1-10-12(9-15)7-8-16(10)13-5-3-11(4-6-13)14(17)18-2/h3-6,10,12H,7-8H2,1-2H3
InChIKeyPLHBDOVPZNYWNU-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.21
Rot. Bonds2

About methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate

methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate (PubChem CID 117022475) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate
PubChem CID117022475
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C#N)C2C)cc1
InChIInChI=1S/C14H16N2O2/c1-10-12(9-15)7-8-16(10)13-5-3-11(4-6-13)14(17)18-2/h3-6,10,12H,7-8H2,1-2H3
InChIKeyPLHBDOVPZNYWNU-UHFFFAOYSA-N
XLogP2.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
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methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
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methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate
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methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate
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methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate (CID 117022475) is methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate is COC(=O)c1ccc(N2CCC(C#N)C2C)cc1.
What is the InChIKey of methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate?
The InChIKey is PLHBDOVPZNYWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-12(9-15)7-8-16(10)13-5-3-11(4-6-13)14(17)18-2/h3-6,10,12H,7-8H2,1-2H3.
What are the key properties of methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate?
methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate has a molecular weight of 244.29 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 117022475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).