chempirical

(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. Search the SDS library

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.

1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazine70918-00-2Stereo not defined 1-(2,3-Dihydro-1,4-benzodioxin-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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