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

C24H23F2NO6 — CID 121345256

IUPACmethyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate
SMILESCOC(=O)c1cccc([C@H]2C[C@@H](NC(=O)C3C(c4ccc5c(c4)OCO5)C3(F)F)CCO2)c1
InChIInChI=1S/C24H23F2NO6/c1-30-23(29)15-4-2-3-13(9-15)18-11-16(7-8-31-18)27-22(28)21-20(24(21,25)26)14-5-6-17-19(10-14)33-12-32-17/h2-6,9-10,16,18,20-21H,7-8,11-12H2,1H3,(H,27,28)/t16-,18+,20?,21?/m0/s1
InChIKeyINYIAXDVTQNHLJ-QVKFIVLNSA-N
MW459.45 g/mol
LogP3.59
Rot. Bonds5

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

methyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate (PubChem CID 121345256) has the molecular formula C24H23F2NO6 and a molecular weight of 459.45 g/mol. Its IUPAC name is methyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate
PubChem CID121345256
Molecular FormulaC24H23F2NO6
Molecular Weight459.45 g/mol
Exact Mass459.15
IUPAC Namemethyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate
SMILESCOC(=O)c1cccc([C@H]2C[C@@H](NC(=O)C3C(c4ccc5c(c4)OCO5)C3(F)F)CCO2)c1
InChIInChI=1S/C24H23F2NO6/c1-30-23(29)15-4-2-3-13(9-15)18-11-16(7-8-31-18)27-22(28)21-20(24(21,25)26)14-5-6-17-19(10-14)33-12-32-17/h2-6,9-10,16,18,20-21H,7-8,11-12H2,1H3,(H,27,28)/t16-,18+,20?,21?/m0/s1
InChIKeyINYIAXDVTQNHLJ-QVKFIVLNSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 121345222
methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 121345195
3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
CID 121345162
methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate
CID 121302415
methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate
CID 121302337
3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 121345196
5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471
dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
CID 122221499
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate
CID 121302378

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate?
The IUPAC name of methyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate (CID 121345256) is methyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate?
The canonical SMILES for methyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate is COC(=O)c1cccc([C@H]2C[C@@H](NC(=O)C3C(c4ccc5c(c4)OCO5)C3(F)F)CCO2)c1.
What is the InChIKey of methyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate?
The InChIKey is INYIAXDVTQNHLJ-QVKFIVLNSA-N. The full InChI is InChI=1S/C24H23F2NO6/c1-30-23(29)15-4-2-3-13(9-15)18-11-16(7-8-31-18)27-22(28)21-20(24(21,25)26)14-5-6-17-19(10-14)33-12-32-17/h2-6,9-10,16,18,20-21H,7-8,11-12H2,1H3,(H,27,28)/t16-,18+,20?,21?/m0/s1.
What are the key properties of methyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate?
methyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate has a molecular weight of 459.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate is sourced from PubChem (CID 121345256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).