3-(4-(tert-Butoxycarbonyl)piperazin-1-yl)propanoic acid

C₁₂H₂₂N₂O₄CAS 242459-97-8258.32 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Tertiary amine

Properties

Molecular formula: C₁₂H₂₂N₂O₄
Molar mass: 258.32 g/mol
Exact mass: 258.1580 Da
logP: 1.01Crippen estimate
Polar surface area: 70.1 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

242459-97-8

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)CCC(=O)O

InChIKey

WGQDOZLISKTFIH-UHFFFAOYSA-N

InChI

InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-8-6-13(7-9-14)5-4-10(15)16/h4-9H2,1-3H3,(H,15,16)

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Names and synonyms

1 names

3-(1-tert-Butoxycarbonylpiperazin-4-yl)propionic acid

Work with 3-(4-(tert-Butoxycarbonyl)piperazin-1-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

4-Boc-1-piperazineacetic acid156478-71-676 % similar 3-(1-((tert-Butoxy)carbonyl)piperidin-4-yl)propanoic acid154775-43-666 % similar tert-Butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate77279-24-466 % similar N-(tert-Butoxycarbonyl)iminodiacetic Acid56074-20-562 % similar 4-(2-Amino-ethyl)-piperazine-1-carboxylic acid tert-butyl ester192130-34-062 % similar [1-(tert-Butoxycarbonyl)piperidin-4-yl]acetic acid157688-46-560 % similar Boc-N-ethyl glycine149794-10-556 % similar 1,1-Dimethylethyl 1-pyrrolidinecarboxylate86953-79-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(4-Amino-1-(tert-butoxycarbonyl)piperidin-4-YL)acetic acid1159983-30-8 Methyl 4-[(1,1-dimethylethoxy)carbonyl]-2-piperazineacetate183742-33-8

Elsewhere

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