methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate

C21H22N2O5 — CID 131740216

IUPACmethyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H22N2O5/c1-26-21(25)15-6-2-3-7-16(15)22-10-12-23(13-11-22)20(24)19-14-27-17-8-4-5-9-18(17)28-19/h2-9,19H,10-14H2,1H3/t19-/m1/s1
InChIKeyLJGRSUKZFAOGDF-LJQANCHMSA-N
MW382.42 g/mol
LogP1.96
Rot. Bonds3

About methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate

methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate (PubChem CID 131740216) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate
PubChem CID131740216
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H22N2O5/c1-26-21(25)15-6-2-3-7-16(15)22-10-12-23(13-11-22)20(24)19-14-27-17-8-4-5-9-18(17)28-19/h2-9,19H,10-14H2,1H3/t19-/m1/s1
InChIKeyLJGRSUKZFAOGDF-LJQANCHMSA-N
XLogP1.96
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 67447352
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
CID 55326037
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
methyl 4-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoate
CID 55326116
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 125175537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate (CID 131740216) is methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate is COC(=O)c1ccccc1N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate?
The InChIKey is LJGRSUKZFAOGDF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-26-21(25)15-6-2-3-7-16(15)22-10-12-23(13-11-22)20(24)19-14-27-17-8-4-5-9-18(17)28-19/h2-9,19H,10-14H2,1H3/t19-/m1/s1.
What are the key properties of methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate?
methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate has a molecular weight of 382.42 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 131740216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).