(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid

C16H22N2O4 — CID 141075686

IUPAC(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid
SMILESCC[C@H](C(=O)O)N1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C16H22N2O4/c1-2-12(16(19)20)17-6-8-18(9-7-17)13-4-3-5-14-15(13)22-11-10-21-14/h3-5,12H,2,6-11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyHWCZVOQITGUETK-GFCCVEGCSA-N
MW306.36 g/mol
LogP1.44
Rot. Bonds4

About (2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid

(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid (PubChem CID 141075686) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid
PubChem CID141075686
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid
SMILESCC[C@H](C(=O)O)N1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C16H22N2O4/c1-2-12(16(19)20)17-6-8-18(9-7-17)13-4-3-5-14-15(13)22-11-10-21-14/h3-5,12H,2,6-11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyHWCZVOQITGUETK-GFCCVEGCSA-N
XLogP1.44
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate
CID 69265331
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane
CID 174913050
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide
CID 69456111
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid
CID 22725270
[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 20651358
1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone
CID 10649124
3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride
CID 169439716
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 10430183
3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one
CID 10429748
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid
CID 22418952

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid?
The IUPAC name of (2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid (CID 141075686) is (2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid?
The canonical SMILES for (2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid is CC[C@H](C(=O)O)N1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of (2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid?
The InChIKey is HWCZVOQITGUETK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-2-12(16(19)20)17-6-8-18(9-7-17)13-4-3-5-14-15(13)22-11-10-21-14/h3-5,12H,2,6-11H2,1H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid?
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 141075686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).