cis-tert-Butyl 5-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate

C₁₂H₁₉NO₃CAS 146231-54-1225.29 g/mol

Open in Covalent MOL file

Carbamate Ketone

Properties

Molecular formula: C₁₂H₁₉NO₃
Molar mass: 225.29 g/mol
Exact mass: 225.1365 Da
logP: 1.83Crippen estimate
Polar surface area: 46.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0
Stereocentres: S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

146231-54-1

SMILES

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

InChIKey

GGNDIMLSSMWKDR-DTORHVGOSA-N

InChI

InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-6-8-4-10(14)5-9(8)7-13/h8-9H,4-7H2,1-3H3/t8-,9+

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

Names and synonyms

1 names

cis-5-Oxohexahydrocyclopenta[C]pyrrole-2(1H)-carboxylic acid tert-butyl ester

Work with cis-tert-Butyl 5-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate

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-hexahydro-5-oxocyclopenta[C]pyrrole148404-28-8Stereo not defined

Similar compounds

tert-Butyl octahydropyrrolo(3,4-c)pyrrole-2-carboxylate141449-85-666 % similar cis-2-Boc-hexahydropyrrolo[3,4-C]pyrrole250275-15-166 % similar tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate114214-49-262 % similar 3-Oxo-azetidine-1-carboxylic acid tert-butyl ester398489-26-461 % similar tert-Butyl 3-bromoazetidine-1-carboxylate1064194-10-060 % similar 1-N-Boc-3-hydroxyazetidine141699-55-060 % similar (3R,4S)-tert-Butyl 3,4-dihydroxypyrrolidine-1-carboxylate186393-22-660 % similar 1-Boc-3-(amino)azetidine193269-78-260 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Boc-nortropinone185099-67-6 tert-Butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate203661-71-6 Terbutaline23031-25-6

Elsewhere

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