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

C22H30BrNO6 — CID 169220581

IUPACmethyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)O[C@](C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C22H30BrNO6/c1-12-15(19(25)27-6)11-16(23)18-17(12)28-22(5,29-18)13-7-9-14(10-8-13)24-20(26)30-21(2,3)4/h11,13-14H,7-10H2,1-6H3,(H,24,26)/t13?,14?,22-/m0/s1
InChIKeyKJFAIHNDABYTCB-PZEOVBFPSA-N
MW484.39 g/mol
LogP5.12
Rot. Bonds3

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

methyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 169220581) has the molecular formula C22H30BrNO6 and a molecular weight of 484.39 g/mol. Its IUPAC name is methyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
PubChem CID169220581
Molecular FormulaC22H30BrNO6
Molecular Weight484.39 g/mol
Exact Mass483.13
IUPAC Namemethyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)O[C@](C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C22H30BrNO6/c1-12-15(19(25)27-6)11-16(23)18-17(12)28-22(5,29-18)13-7-9-14(10-8-13)24-20(26)30-21(2,3)4/h11,13-14H,7-10H2,1-6H3,(H,24,26)/t13?,14?,22-/m0/s1
InChIKeyKJFAIHNDABYTCB-PZEOVBFPSA-N
XLogP5.12
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (CID 169220581) is methyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1C)O[C@](C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of methyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is KJFAIHNDABYTCB-PZEOVBFPSA-N. The full InChI is InChI=1S/C22H30BrNO6/c1-12-15(19(25)27-6)11-16(23)18-17(12)28-22(5,29-18)13-7-9-14(10-8-13)24-20(26)30-21(2,3)4/h11,13-14H,7-10H2,1-6H3,(H,24,26)/t13?,14?,22-/m0/s1.
What are the key properties of methyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
methyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 484.39 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 169220581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).