4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid

C17H21BrN2O6 — CID 126481880

IUPAC4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(CN1CCN(C(=O)O)CC1)O2
InChIInChI=1S/C17H21BrN2O6/c1-10-11(15(21)24-3)8-12(18)14-13(10)25-17(2,26-14)9-19-4-6-20(7-5-19)16(22)23/h8H,4-7,9H2,1-3H3,(H,22,23)
InChIKeyYTWNQLUNKVPLQY-UHFFFAOYSA-N
MW429.27 g/mol
LogP2.33
Rot. Bonds3

About 4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid

4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid (PubChem CID 126481880) has the molecular formula C17H21BrN2O6 and a molecular weight of 429.27 g/mol. Its IUPAC name is 4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid
PubChem CID126481880
Molecular FormulaC17H21BrN2O6
Molecular Weight429.27 g/mol
Exact Mass428.06
IUPAC Name4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(CN1CCN(C(=O)O)CC1)O2
InChIInChI=1S/C17H21BrN2O6/c1-10-11(15(21)24-3)8-12(18)14-13(10)25-17(2,26-14)9-19-4-6-20(7-5-19)16(22)23/h8H,4-7,9H2,1-3H3,(H,22,23)
InChIKeyYTWNQLUNKVPLQY-UHFFFAOYSA-N
XLogP2.33
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid (CID 126481880) is 4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid is COC(=O)c1cc(Br)c2c(c1C)OC(C)(CN1CCN(C(=O)O)CC1)O2.
What is the InChIKey of 4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid?
The InChIKey is YTWNQLUNKVPLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O6/c1-10-11(15(21)24-3)8-12(18)14-13(10)25-17(2,26-14)9-19-4-6-20(7-5-19)16(22)23/h8H,4-7,9H2,1-3H3,(H,22,23).
What are the key properties of 4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid?
4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid has a molecular weight of 429.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 126481880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).