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

C22H30FNO6 — CID 126482163

IUPACmethyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1C)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C22H30FNO6/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)
InChIKeyPGGPISBBONMJAL-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.49
Rot. Bonds3

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

methyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 126482163) has the molecular formula C22H30FNO6 and a molecular weight of 423.48 g/mol. Its IUPAC name is methyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
PubChem CID126482163
Molecular FormulaC22H30FNO6
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Namemethyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1C)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C22H30FNO6/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)
InChIKeyPGGPISBBONMJAL-UHFFFAOYSA-N
XLogP4.49
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

(2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482169
methyl (2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
CID 126682968
7-Fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126481853
tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate
CID 126481893
tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate
CID 126481894
2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
CID 126482007
[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid
CID 126482252
methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate
CID 175964036
Methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
CID 177299559
methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate
CID 177299624
Methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
CID 177299651
Methyl 6-Bromo-2-[trans-4-(Boc-amino)cyclohexyl]-7-fluoro-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxylate
CID 166610274

Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (CID 126482163) is methyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(F)c2c(c1C)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of methyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is PGGPISBBONMJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO6/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).
What are the key properties of methyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
methyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 423.48 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126482163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).