7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid

C22H30BrNO6 — CID 126481844

IUPAC7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c2c1OC(C)(C1CCC(CNC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C22H30BrNO6/c1-12-15(19(25)26)10-16(23)18-17(12)28-22(5,29-18)14-8-6-13(7-9-14)11-24-20(27)30-21(2,3)4/h10,13-14H,6-9,11H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyNAXXONARAGCVSY-UHFFFAOYSA-N
MW484.39 g/mol
LogP5.27
Rot. Bonds4

About 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid

7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 126481844) has the molecular formula C22H30BrNO6 and a molecular weight of 484.39 g/mol. Its IUPAC name is 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
PubChem CID126481844
Molecular FormulaC22H30BrNO6
Molecular Weight484.39 g/mol
Exact Mass483.13
IUPAC Name7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c2c1OC(C)(C1CCC(CNC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C22H30BrNO6/c1-12-15(19(25)26)10-16(23)18-17(12)28-22(5,29-18)14-8-6-13(7-9-14)11-24-20(27)30-21(2,3)4/h10,13-14H,6-9,11H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyNAXXONARAGCVSY-UHFFFAOYSA-N
XLogP5.27
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-Fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126481853
Methyl 6-Bromo-2-[trans-4-(Boc-amino)cyclohexyl]-7-fluoro-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxylate
CID 166610274
Methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate
CID 126481690
Methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 126481765
Methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate
CID 126481832
7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid
CID 126481840
7-Bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylic acid
CID 126481856
4-[(7-Bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid
CID 126481880
(2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid
CID 126481895
7-Bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126481922
[4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid
CID 126481924
(2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126481933

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (CID 126481844) is 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Br)c2c1OC(C)(C1CCC(CNC(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is NAXXONARAGCVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrNO6/c1-12-15(19(25)26)10-16(23)18-17(12)28-22(5,29-18)14-8-6-13(7-9-14)11-24-20(27)30-21(2,3)4/h10,13-14H,6-9,11H2,1-5H3,(H,24,27)(H,25,26).
What are the key properties of 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 484.39 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 126481844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).