(1R,5S,6r)-3-(tert-Butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C₁₁H₁₇NO₄CAS 1401464-07-0227.26 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₁H₁₇NO₄
Molar mass: 227.26 g/mol
Exact mass: 227.1158 Da
logP: 1.18Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1
Stereocentres: R, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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

1401464-07-0

SMILES

CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2C(=O)O

InChIKey

GYEQQDCMLKKYGG-DHBOJHSNSA-N

InChI

InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-4-6-7(5-12)8(6)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7+,8?

Weigh it out

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

Names and synonyms

1 names

endo-3-Boc-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

Work with (1R,5S,6r)-3-(tert-Butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-6-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.

3-(1,1-Dimethylethyl) (1α,5α,6α)-3-azabicyclo[3.1.0]hexane-3,6-dicarboxylate927679-54-7Stereoisomer

Similar compounds

1-Boc-Azetidine-3-carboxylic acid142253-55-272 % similar (3S)-1-[(tert-Butoxy)carbonyl]pyrrolidine-3-carboxylic acid140148-70-561 % similar 1-((tert-Butoxy)carbonyl)pyrrolidine-3-carboxylic acid59378-75-561 % similar (3R)-1-[(tert-Butoxy)carbonyl]pyrrolidine-3-carboxylic acid72925-16-761 % similar 1-(tert-Butoxycarbonyl)-4-piperidinecarboxylic acid174316-71-360 % similar N-Boc-piperidine-4-carboxylic acid84358-13-460 % similar 1-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate163438-09-360 % similar 1-((tert-Butoxy)carbonyl)piperidine-3-carboxylic acid71381-75-460 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(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 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

Elsewhere

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