(2S,4S)-N-Boc-4-methylpyrrolidine-2-carboxylic acid

C₁₁H₁₉NO₄CAS 364750-81-2229.28 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₁H₁₉NO₄
Molar mass: 229.28 g/mol
Exact mass: 229.1314 Da
logP: 1.72Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1
Stereocentres: S, 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

364750-81-2

SMILES

C[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O

InChIKey

MXKSXPYZNXUHEZ-YUMQZZPRSA-N

InChI

InChI=1S/C11H19NO4/c1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)/t7-,8-/m0/s1

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Names and synonyms

1 names

(4S)-1-(tert-Butoxycarbonyl)-4-methyl-L-proline

Work with (2S,4S)-N-Boc-4-methylpyrrolidine-2-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

Similar compounds

N-Boc-cis-4-hydroxy-D-proline135042-12-573 % similar 1-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate13726-69-773 % similar (2R,4S)-N-Alpha-T-butoxycarbonyl-4-hydroxypyrrolidine-2-carboxylic acid147266-92-073 % similar N-Boc-cis-4-hydroxy-L-proline87691-27-873 % similar (2S,4S)-1-((tert-Butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid203866-13-171 % similar (2S,4R)-1-[(tert-Butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid203866-14-271 % similar (2R,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid681128-50-771 % similar (2R,4R)-1-[(tert-Butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid681128-51-871 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-((2R)-1-((tert-Butoxy)carbonyl)pyrrolidin-2-yl)acetic acid101555-60-6 (S)-(-)-3-tert-Butoxycarbonyl-4-formyl-2,2-dimethyl-1,3-oxazolidine102308-32-7 (2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid103336-06-7 L-Glutamic acid 5-cyclohexyl ester112471-82-6 1-[(tert-Butoxy)carbonyl]piperidine-2-carboxylic acid118552-55-9 1-tert-Butyl 3-methyl pyrrolidine-1,3-dicarboxylate122684-33-7 Methyl cis-3-(boc-amino)C...142733-63-9 (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic acid155905-77-4

Elsewhere

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