3-Benzyloxy-cyclobutanecarboxylic acid

C₁₂H₁₄O₃CAS 4958-02-5206.24 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₁₂H₁₄O₃
Molar mass: 206.24 g/mol
Exact mass: 206.0943 Da
logP: 2.07Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

4958-02-5

SMILES

C1C(CC1OCC2=CC=CC=C2)C(=O)O

InChIKey

YNNOFVDQHAHVFG-UHFFFAOYSA-N

InChI

InChI=1S/C12H14O3/c13-12(14)10-6-11(7-10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)

Weigh it out

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

Names and synonyms

1 names

3-(Benzyloxy)cyclobutane-1-carboxylic acid

Work with 3-Benzyloxy-cyclobutanecarboxylic 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

(R)-(+)-2-Benzyloxypropionic acid100836-85-961 % similar 3-Benzyloxycyclobutanone30830-27-458 % similar (2S,3R)-2-Amino-3-(benzyloxy)butanoic acid4378-10-353 % similar 1-Benzyloxycarbonylazetidine-3-carboxylic acid97628-92-753 % similar Benzylsuccinic acid36092-42-953 % similar (2S)-2-(Phenylmethyl)butanedioic acid3972-36-953 % similar Benzylsuccinic acid884-33-353 % similar 1-N-Cbz-pyrrolidine-3-carboxylic acid188527-21-152 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone13575-75-2 Ethyl 4-(3-oxopropyl)benzoate151864-81-2 Ethyl (E)-4-methoxycinnamate24393-56-4 3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-3 3-Oxo-3-M-tolyl-propionic acid ethyl ester33166-79-9 4-(p-Acetoxyphenyl)-2-butanone3572-06-3 5-Benzoylvaleric acid4144-62-1 Benzyl 3-hydroxycyclobutane-1-carboxylate480449-99-8

Elsewhere

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