Ac-DL-pro-oh

C7H11NO3CAS 1074-79-9157.17 g/mol

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ONOHO
AmideCarboxylic acid

Properties

Molecular formula
C7H11NO3
Molar mass
157.17 g/mol
Exact mass
157.0739 Da
logP
0.08Crippen estimate
Polar surface area
57.6 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

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
1074-79-9
SMILES
CC(=O)N1CCCC1C(=O)O
InChIKey
GNMSLDIYJOSUSW-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 4.44 (t, J = 7.0 Hz, 1H), 3.41 (t, J = 7.0 Hz, 2H), 2.21 (q, J = 7.0 Hz, 2H), 2.02 (s, 3H), 1.91 (quint, J = 7.0 Hz, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 178.0, 170.6, 61.0, 44.0, 25.3, 22.3, 19.7.
[M + H]+
[M + H]+ Calcd for C7H12NO3 158.0812
[M + Na]+
[M + Na]+ Calcd for C7H11NNaO3 180.0631
[M − H]−
[M − H]− Calcd for C7H10NO3 156.0666
Elemental analysis
Anal. Calcd for C7H11NO3: C, 53.49; H, 7.05; N, 8.91.

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Names and synonyms

1 name
  • DL-Acetylproline

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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.

N-Acetyl-L-proline68-95-1Defined stereoisomer N-Acetyl-D-proline59785-68-1Defined stereoisomer

Similar compounds

L-Alanyl-L-proline13485-59-161 % similar N-Acetylprolinamide16395-58-760 % similar 1-(2-Chloroacetyl)-L-proline23500-10-958 % similar Glycyl-L-proline704-15-457 % similar N-Methyl-L-proline475-11-656 % similar Boc-L-proline15761-39-455 % similar (2R)-1-[(tert-Butoxy)carbonyl]pyrrolidine-2-carboxylic acid37784-17-155 % similar 1-[(tert-Butoxy)carbonyl]pyrrolidine-2-carboxylic acid59433-50-055 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl (3R)-4-cyano-3-hydroxybutanoate141942-85-0 1-N-Ethoxycarbonyl-3-pyrrolidone14891-10-2 Butyl 2-isocyanatoacetate17046-22-9 Ethyl (3S)-4-cyano-3-hydroxybutanoate312745-91-8 2-Ethoxyethyl 2-cyanoacetate32804-77-6 Ethyl 2-oxopyrrolidine-3-carboxylate36821-26-8 Methyl 2-oxo-1-pyrrolidineacetate59776-88-4

Elsewhere

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