methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

C20H24ClF2NO4 — CID 146192972

IUPACmethyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(F)(F)C3)CC1)O2
InChIInChI=1S/C20H24ClF2NO4/c1-11-14(18(25)26-3)8-15(21)17-16(11)27-19(2,28-17)12-4-6-13(7-5-12)24-9-20(22,23)10-24/h8,12-13H,4-7,9-10H2,1-3H3
InChIKeyFGHAEFJKTNSCAK-UHFFFAOYSA-N
MW415.86 g/mol
LogP4.43
Rot. Bonds3

About methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 146192972) has the molecular formula C20H24ClF2NO4 and a molecular weight of 415.86 g/mol. Its IUPAC name is methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
PubChem CID146192972
Molecular FormulaC20H24ClF2NO4
Molecular Weight415.86 g/mol
Exact Mass415.14
IUPAC Namemethyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(F)(F)C3)CC1)O2
InChIInChI=1S/C20H24ClF2NO4/c1-11-14(18(25)26-3)8-15(21)17-16(11)27-19(2,28-17)12-4-6-13(7-5-12)24-9-20(22,23)10-24/h8,12-13H,4-7,9-10H2,1-3H3
InChIKeyFGHAEFJKTNSCAK-UHFFFAOYSA-N
XLogP4.43
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (CID 146192972) is methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(F)(F)C3)CC1)O2.
What is the InChIKey of methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is FGHAEFJKTNSCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2NO4/c1-11-14(18(25)26-3)8-15(21)17-16(11)27-19(2,28-17)12-4-6-13(7-5-12)24-9-20(22,23)10-24/h8,12-13H,4-7,9-10H2,1-3H3.
What are the key properties of methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 415.86 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 146192972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).