methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate

C21H20F2N2O5 — CID 130293602

IUPACmethyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cccc3c2OC(F)(F)O3)c(NC(=O)C2CCC2)c1
InChIInChI=1S/C21H20F2N2O5/c1-28-20(27)13-8-9-15(16(10-13)25-19(26)12-4-2-5-12)24-11-14-6-3-7-17-18(14)30-21(22,23)29-17/h3,6-10,12,24H,2,4-5,11H2,1H3,(H,25,26)
InChIKeyPZIYQALSXBTNJB-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.15
Rot. Bonds6

About methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate

methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate (PubChem CID 130293602) has the molecular formula C21H20F2N2O5 and a molecular weight of 418.40 g/mol. Its IUPAC name is methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
PubChem CID130293602
Molecular FormulaC21H20F2N2O5
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Namemethyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cccc3c2OC(F)(F)O3)c(NC(=O)C2CCC2)c1
InChIInChI=1S/C21H20F2N2O5/c1-28-20(27)13-8-9-15(16(10-13)25-19(26)12-4-2-5-12)24-11-14-6-3-7-17-18(14)30-21(22,23)29-17/h3,6-10,12,24H,2,4-5,11H2,1H3,(H,25,26)
InChIKeyPZIYQALSXBTNJB-UHFFFAOYSA-N
XLogP4.15
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate (CID 130293602) is methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2cccc3c2OC(F)(F)O3)c(NC(=O)C2CCC2)c1.
What is the InChIKey of methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate?
The InChIKey is PZIYQALSXBTNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5/c1-28-20(27)13-8-9-15(16(10-13)25-19(26)12-4-2-5-12)24-11-14-6-3-7-17-18(14)30-21(22,23)29-17/h3,6-10,12,24H,2,4-5,11H2,1H3,(H,25,26).
What are the key properties of methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate?
methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate has a molecular weight of 418.40 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate is sourced from PubChem (CID 130293602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).