(S)-1,4-Benzodioxan-2-carboxypiperazine

C13H16N2O3CAS 401941-54-6248.28 g/mol

Open in Covalent MOL file
NHNOOO
AmideEtherSecondary amine

Properties

Molecular formula
C13H16N2O3
Molar mass
248.28 g/mol
Exact mass
248.1161 Da
logP
0.26Crippen estimate
Polar surface area
50.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
401941-54-6
SMILES
C1CN(CCN1)C(=O)[C@@H]2COC3=CC=CC=C3O2
InChIKey
FLUPDJNTYCSBJZ-LBPRGKRZSA-N
InChI
InChI=1S/C13H16N2O3/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12/h1-4,12,14H,5-9H2/t12-/m0/s1

Weigh it out

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

Work with (S)-1,4-Benzodioxan-2-carboxypiperazine

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-1,4-Benzodioxane-2-carbonyl piperazine70918-00-2Stereo not defined 1-(1,4-Benzodioxan-2-ylcarbonyl)piperazine hydrochloride70918-74-0Salt, stereo not defined

Similar compounds

1,4-Benzodioxane-2-carboxylic acid34385-93-851 % similar 1,4-Benzodioxane-2-carboxylic acid3663-80-751 % similar (R)-1,4-Benzodioxane-2-carboxylic acid70918-53-551 % similar Doxazosin74191-85-848 % similar Ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate4739-94-047 % similar (Piperazin-1-yl)(tetrahydrofuran-2-yl)methanone63074-07-745 % similar 1-Benzoylpiperazine13754-38-644 % similar 2-Methyl-1-(piperazin-1-yl)propan-1-one71260-16-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-1-N-Cbz-prolinamide34079-31-7

Elsewhere

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