ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate

C15H18N2O2 — CID 118695790

IUPACethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1CCCC1CC#N
InChIInChI=1S/C15H18N2O2/c1-2-19-15(18)13-7-3-4-8-14(13)17-11-5-6-12(17)9-10-16/h3-4,7-8,12H,2,5-6,9,11H2,1H3
InChIKeyNDOHRTUKEWMDEB-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.75
Rot. Bonds4

About ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate

ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate (PubChem CID 118695790) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate
PubChem CID118695790
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nameethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1CCCC1CC#N
InChIInChI=1S/C15H18N2O2/c1-2-19-15(18)13-7-3-4-8-14(13)17-11-5-6-12(17)9-10-16/h3-4,7-8,12H,2,5-6,9,11H2,1H3
InChIKeyNDOHRTUKEWMDEB-UHFFFAOYSA-N
XLogP2.75
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate
CID 104691272
ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate
CID 115544087
2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
CID 129496688
2-[1-(2-tert-butylphenyl)piperidin-2-yl]acetonitrile
CID 117028200
ethyl 2-(3-aminomorpholin-4-yl)benzoate
CID 174958106
ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate
CID 55006616
ethyl 2-pyrrol-1-ylbenzoate
CID 12673310
1-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]phenyl]propan-1-one
CID 112677416
methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate
CID 117028234
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
ethyl 2-cyclobutylbenzoate
CID 106942755

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate (CID 118695790) is ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate is CCOC(=O)c1ccccc1N1CCCC1CC#N.
What is the InChIKey of ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate?
The InChIKey is NDOHRTUKEWMDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-19-15(18)13-7-3-4-8-14(13)17-11-5-6-12(17)9-10-16/h3-4,7-8,12H,2,5-6,9,11H2,1H3.
What are the key properties of ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate?
ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate has a molecular weight of 258.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 118695790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).