N-Boc-3,4-dehydro-L-proline methyl ester

C₁₁H₁₇NO₄CAS 74844-93-2227.26 g/mol

Open in Covalent MOL file

Alkene Carbamate Ester

Properties

Molecular formula: C₁₁H₁₇NO₄
Molar mass: 227.26 g/mol
Exact mass: 227.1158 Da
logP: 1.33Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 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

74844-93-2

SMILES

COC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C

InChIKey

YDQDZLXTPXNOKO-QMMMGPOBSA-N

InChI

InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5-6,8H,7H2,1-4H3/t8-/m0/s1

Weigh it out

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

Names and synonyms

5 names

1H-Pyrrole-1,2-dicarboxylic acid, 2,5-dihydro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)-
1H-Pyrrole-1,2-dicarboxylic acid, 2,5-dihydro-, 1-(1,1-dimethylethyl) 2-methyl ester, (S)-
1-tert-Butyl 2-methyl (2S)-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
(s)-2,5-Dihydro-pyrrole-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
1-O-tert-Butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate

Work with N-Boc-3,4-dehydro-L-proline methyl ester

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

Boc-3,4-dehydro-pro-oh51154-06-465 % similar 1-tert-Butyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate102195-80-258 % similar (R)-1-tert-Butyl 2-methyl 4-oxopyrrolidine-1,2-dicarboxylate256487-77-158 % similar Azetidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester255882-72-557 % similar Boc-L-pro-ome59936-29-754 % similar Boc-D-pro-ome73323-65-654 % similar N-Boc-cis-4-hydroxy-L-proline methyl ester102195-79-954 % similar (2R,4R)-4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester114676-69-654 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(1R,5S,6r)-3-(tert-Butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid1401464-07-0 (1S,4R)-(-)-4-(Boc-amino)-2-cyclopentene-1-carboxylic acid151907-79-8 (+)-(1R,4S)-N-Boc-4-aminocyclopent-2-enecarboxylic acid151907-80-1 (1R,2S)-1-(((1,1-Dimethylethoxy)carbonyl)amino)-2-ethenylcyclopropanecarboxylic acid159622-10-3 N-Boc-L-trans-4,5-methanoproline197142-34-0 (1R,4R)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-cyclopentene-1-carboxylic acid298716-03-7 (S)-4-Methylene-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester84348-38-9 3-(1,1-Dimethylethyl) (1α,5α,6α)-3-azabicyclo[3.1.0]hexane-3,6-dicarboxylate927679-54-7

Elsewhere

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