(1R,4R)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-cyclopentene-1-carboxylic acid

C₁₁H₁₇NO₄CAS 298716-03-7227.26 g/mol

Open in Covalent MOL file

Alkene Carbamate Carboxylic acid

Properties

Molecular formula: C₁₁H₁₇NO₄
Molar mass: 227.26 g/mol
Exact mass: 227.1158 Da
logP: 1.54Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2
Stereocentres: R, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

298716-03-7

SMILES

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

InChIKey

WOUNTSATDZJBLP-YUMQZZPRSA-N

InChI

InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1

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Names and synonyms

1 names

(1R,4R)-4-(tert-Butoxycarbonylamino)cyclopent-2-enecarboxylic acid

Work with (1R,4R)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-cyclopentene-1-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

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.

(1S,4R)-(-)-4-(Boc-amino)-2-cyclopentene-1-carboxylic acid151907-79-8Diastereomer (+)-(1R,4S)-N-Boc-4-aminocyclopent-2-enecarboxylic acid151907-80-1Diastereomer

Similar compounds

(1r,3r)-3-(((tert-Butoxy)carbonyl)amino)cyclobutane-1-carboxylic acid1008773-79-258 % similar N-tert-Butyloxycarbonylcysteine20887-95-057 % similar Boc-ser(me)-oh51293-47-157 % similar Boc-dl-alanine3744-87-455 % similar (S)-tert-Butoxycarbonylamino-cyclopropyl-acetic acid155976-13-955 % similar Boc-D-abu-oh45121-22-055 % similar Boc-D-cyclopropylglycine609768-49-255 % similar Boc-D-alpha-T-butylglycine124655-17-053 % 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 (1R,2S)-1-(((1,1-Dimethylethoxy)carbonyl)amino)-2-ethenylcyclopropanecarboxylic acid159622-10-3 N-Boc-L-trans-4,5-methanoproline197142-34-0 N-Boc-3,4-dehydro-L-proline methyl ester74844-93-2 (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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