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

C21H28FNO6 — CID 126481853

IUPAC7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(F)c2c1OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C21H28FNO6/c1-11-14(18(24)25)10-15(22)17-16(11)27-21(5,28-17)12-6-8-13(9-7-12)23-19(26)29-20(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyLODOKEFZFMPLFX-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.40
Rot. Bonds3

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

7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 126481853) has the molecular formula C21H28FNO6 and a molecular weight of 409.45 g/mol. Its IUPAC name is 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
PubChem CID126481853
Molecular FormulaC21H28FNO6
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(F)c2c1OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C21H28FNO6/c1-11-14(18(24)25)10-15(22)17-16(11)27-21(5,28-17)12-6-8-13(9-7-12)23-19(26)29-20(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyLODOKEFZFMPLFX-UHFFFAOYSA-N
XLogP4.40
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (CID 126481853) is 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(F)c2c1OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is LODOKEFZFMPLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO6/c1-11-14(18(24)25)10-15(22)17-16(11)27-21(5,28-17)12-6-8-13(9-7-12)23-19(26)29-20(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,23,26)(H,24,25).
What are the key properties of 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 409.45 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 126481853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).