Methyl 4-pyrrolidin-1-ylbenzoate

C12H15NO2CAS 129414-26-2205.26 g/mol

Open in Covalent MOL file
OON
EsterTertiary amine

Properties

Molecular formula
C12H15NO2
Molar mass
205.26 g/mol
Exact mass
205.1103 Da
logP
2.07Crippen estimate
Polar surface area
29.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
129414-26-2
SMILES
COC(=O)C1=CC=C(C=C1)N2CCCC2
InChIKey
XNIVNLQKURGIAY-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO2/c1-15-12(14)10-4-6-11(7-5-10)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3

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Work with Methyl 4-pyrrolidin-1-ylbenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dimethyl terephthalate120-61-662 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-556 % similar Methyl 4-chlorobenzoate1126-46-156 % similar 4'-Piperidinoacetophenone10342-85-556 % similar Methyl 4-(chloromethyl)benzoate34040-64-756 % similar Methyl 4-(chlorocarbonyl)benzoate7377-26-654 % similar Methyl p-toluate99-75-253 % similar 4-(1-Pyrrolidinyl)benzoic acid22090-27-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Phenyl-isobutyloylacetamide124401-38-3 Methyl 1-benzylazetidine-2-carboxylate18085-37-5 4-Piperidin-1-yl-benzoic acid22090-24-0 3,4-Diethoxybenzeneacetonitrile27472-21-5 N-Benzyl-L-proline31795-93-4 4-Phenyl-4-piperidinecarboxylic acid3627-45-0 4-Morpholinoacetophenone39910-98-0 N-Benzyl-3-pyrrolidinecarboxylic acid5731-18-0

Elsewhere

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