3-(1-(tert-Butoxycarbonyl)piperidin-2-yl)propanoic acid

C₁₃H₂₃NO₄CAS 669713-96-6257.33 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₃H₂₃NO₄
Molar mass: 257.33 g/mol
Exact mass: 257.1627 Da
logP: 2.64Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

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

669713-96-6

SMILES

CC(C)(C)OC(=O)N1CCCCC1CCC(=O)O

InChIKey

BRQMDBOVDLUBAI-UHFFFAOYSA-N

InChI

InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-9-5-4-6-10(14)7-8-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)

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), 3.43 (t, J = 7.0 Hz, 2H), 3.43 (quint, J = 7.0 Hz, 1H), 2.38 (t, J = 7.0 Hz, 2H), 1.85 (q, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 2H), 1.44 (s, 9H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.3, 156.3, 77.0, 58.4, 43.4, 33.0, 31.7, 29.3, 28.7, 26.0, 23.5.

[M + H]+

[M + H]+ Calcd for C13H24NO4 258.1700

[M + Na]+

[M + Na]+ Calcd for C13H23NNaO4 280.1519

[M − H]−

[M − H]− Calcd for C13H22NO4 256.1554

Elemental analysis

Anal. Calcd for C13H23NO4: C, 60.68; H, 9.01; N, 5.44.

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

Names and synonyms

4 names

1-[(1,1-Dimethylethoxy)carbonyl]-2-piperidinepropanoic acid
2-Piperidinepropanoic acid, 1-[(1,1-dimethylethoxy)carbonyl]-
3-[1-(tert-Butoxycarbonyl)piperidin-2-yl]propanoic acid
1-Boc-2-(2-Carboxyethyl)piperidine

Work with 3-(1-(tert-Butoxycarbonyl)piperidin-2-yl)propanoic 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

Similar compounds

2-((2R)-1-((tert-Butoxy)carbonyl)pyrrolidin-2-yl)acetic acid101555-60-672 % similar (S)-2-(1-BOC-2-pyrrolidinyl)acetic acid56502-01-372 % similar tert-Butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate118811-03-370 % similar N-Boc-piperidine-2-methanol157634-00-967 % similar 2-(Aminomethyl)-1-boc-piperidine370069-31-164 % similar (R)-2-Aminomethyl-1-N-boc-piperidine683233-14-964 % similar tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate170491-63-161 % similar (S)-(-)-1-Boc-2-pyrrolidinemethanol69610-40-861 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-(tert-Butoxycarbonyl)-L-cyclohexylglycine109183-71-3 Ethyl 1-boc-3-piperidinecarboxylate130250-54-3 1-tert-Butyl 4-ethyl piperidine-1,4-dicarboxylate142851-03-4 Methyl cis-4-(boc-amino)cyclohexanecarboxylate146307-51-9 3-(1-((tert-Butoxy)carbonyl)piperidin-4-yl)propanoic acid154775-43-6 (1r,4r)-4-((((tert-Butoxy)carbonyl)amino)methyl)cyclohexane-1-carboxylic acid162046-58-4 tert-Butyl 4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate175213-46-4 Boc-1,4-trans-acha-oh189153-10-4

Elsewhere

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