methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate

C24H23F2NO6 — CID 121302415

IUPACmethyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C[C@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)cc1
InChIInChI=1S/C24H23F2NO6/c1-30-21(28)15-4-2-14(3-5-15)19-13-17(8-11-31-19)27-22(29)23(9-10-23)16-6-7-18-20(12-16)33-24(25,26)32-18/h2-7,12,17,19H,8-11,13H2,1H3,(H,27,29)/t17-,19+/m1/s1
InChIKeyYRKBFMFGJOCVFT-MJGOQNOKSA-N
MW459.45 g/mol
LogP3.86
Rot. Bonds5

About methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate

methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate (PubChem CID 121302415) has the molecular formula C24H23F2NO6 and a molecular weight of 459.45 g/mol. Its IUPAC name is methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate
PubChem CID121302415
Molecular FormulaC24H23F2NO6
Molecular Weight459.45 g/mol
Exact Mass459.15
IUPAC Namemethyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C[C@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)cc1
InChIInChI=1S/C24H23F2NO6/c1-30-21(28)15-4-2-14(3-5-15)19-13-17(8-11-31-19)27-22(29)23(9-10-23)16-6-7-18-20(12-16)33-24(25,26)32-18/h2-7,12,17,19H,8-11,13H2,1H3,(H,27,29)/t17-,19+/m1/s1
InChIKeyYRKBFMFGJOCVFT-MJGOQNOKSA-N
XLogP3.86
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate (CID 121302415) is methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C[C@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)cc1.
What is the InChIKey of methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate?
The InChIKey is YRKBFMFGJOCVFT-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H23F2NO6/c1-30-21(28)15-4-2-14(3-5-15)19-13-17(8-11-31-19)27-22(29)23(9-10-23)16-6-7-18-20(12-16)33-24(25,26)32-18/h2-7,12,17,19H,8-11,13H2,1H3,(H,27,29)/t17-,19+/m1/s1.
What are the key properties of methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate?
methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate has a molecular weight of 459.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate is sourced from PubChem (CID 121302415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).