(S)-2-(1-(tert-Butoxycarbonyl)piperidin-3-yl)acetic acid

C₁₂H₂₁NO₄CAS 941289-27-6243.30 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₂H₂₁NO₄
Molar mass: 243.30 g/mol
Exact mass: 243.1471 Da
logP: 2.11Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

941289-27-6

SMILES

CC(C)(C)OC(=O)N1CCC[C@H](C1)CC(=O)O

InChIKey

QZYGREZDLJVVSV-VIFPVBQESA-N

InChI

InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-6-4-5-9(8-13)7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1

Weigh it out

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

Names and synonyms

1 names

(S)-3-Carboxymethyl-piperidine-1-carboxylic acid tert-butyl ester

Work with (S)-2-(1-(tert-Butoxycarbonyl)piperidin-3-yl)acetic 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.

N-Boc-3-piperidineacetic acid183483-09-2Stereo not defined

Similar compounds

1-Boc-pyrrolidine-3-acetic acid175526-97-385 % similar (R)-3-Carboxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester204688-60-885 % similar (3S)-1-[(1,1-Dimethylethoxy)carbonyl]-3-pyrrolidineacetic acid204688-61-985 % similar [1-(tert-Butoxycarbonyl)azetidin-3-yl]acetic acid183062-96-675 % similar N-Boc-piperidine-3-methanol116574-71-170 % similar tert-Butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate140695-84-770 % similar tert-Butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate140695-85-870 % similar tert-Butyl 3-(2-hydroxyethyl)piperidine-1-carboxylate146667-84-770 % similar

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

Same formula

1-(1,1-Dimethylethyl) (2S)-4,4-dimethyl-1,2-pyrrolidinedicarboxylate1001353-87-2 Boc-L-cyclopentylglycine109183-72-4 1-tert-Butoxycarbonylamino-cyclohexanecarboxylic acid115951-16-1 1-(1,1-Dimethylethyl) 4-methyl 1,4-piperidinedicarboxylate124443-68-1 4-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid130309-46-5 Methyl N-boc-piperidine-3-carboxylate148763-41-1 [1-(tert-Butoxycarbonyl)piperidin-4-yl]acetic acid157688-46-5 tert-Butyl 3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate158602-35-8

Elsewhere

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