methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

C17H22BrNO4 — CID 126481983

IUPACmethyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(N)CC1)O2
InChIInChI=1S/C17H22BrNO4/c1-9-12(16(20)21-3)8-13(18)15-14(9)22-17(2,23-15)10-4-6-11(19)7-5-10/h8,10-11H,4-7,19H2,1-3H3
InChIKeyJAZBEUDWUOUSAN-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.55
Rot. Bonds2

About methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 126481983) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
PubChem CID126481983
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Namemethyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(N)CC1)O2
InChIInChI=1S/C17H22BrNO4/c1-9-12(16(20)21-3)8-13(18)15-14(9)22-17(2,23-15)10-4-6-11(19)7-5-10/h8,10-11H,4-7,19H2,1-3H3
InChIKeyJAZBEUDWUOUSAN-UHFFFAOYSA-N
XLogP3.55
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (CID 126481983) is methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(N)CC1)O2.
What is the InChIKey of methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is JAZBEUDWUOUSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-9-12(16(20)21-3)8-13(18)15-14(9)22-17(2,23-15)10-4-6-11(19)7-5-10/h8,10-11H,4-7,19H2,1-3H3.
What are the key properties of methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126481983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).