chempirical

(3R,4R)-4-Isobutylpyrrolidine-3-carboxylic acid

C9H17NO2CAS 261896-39-3171.24 g/mol

Open in Covalent MOL file
NHOHO
Carboxylic acidSecondary amine

Properties

Molecular formula
C9H17NO2
Molar mass
171.24 g/mol
Exact mass
171.1259 Da
logP
0.95Crippen estimate
Polar surface area
49.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
R, Rin SMILES atom order

Hazards

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

Identifiers

CAS number
261896-39-3
SMILES
CC(C)C[C@H]1CNC[C@@H]1C(=O)O
InChIKey
WPLPJEWZNOILAV-YUMQZZPRSA-N
InChI
InChI=1S/C9H17NO2/c1-6(2)3-7-4-10-5-8(7)9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with (3R,4R)-4-Isobutylpyrrolidine-3-carboxylic acid

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(3S,4S)-4-(2-Methylpropyl)-3-pyrrolidinecarboxylic acid261896-40-6Enantiomer

Similar compounds

D-Leucine328-38-150 % similar Leucine328-39-250 % similar Leucine61-90-550 % similar L-Leucic acid13748-90-847 % similar 2-Hydroxyisocaproic acid498-36-247 % similar (S)-2-Chloro-4-methyl-N-valeric acid28659-81-646 % similar 3-Azetidinecarboxylic acid36476-78-544 % similar N-Acetyl-D-leucine19764-30-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

trans-4-Aminocyclohexane carboxylic acid ethyl ester1678-68-8 Ethyl N-piperidinylacetate23853-10-3 Ethyl 1-methylpiperidine-4-carboxylate24252-37-7 (Diethylamino)ethyl acrylate2426-54-2 L-Cyclohexylalanine27527-05-5 L-Proline 1,1-dimethylethyl ester2812-46-6 Ethyl 1-methyl-2-piperidinecarboxylate30727-18-5

Elsewhere

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