methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate

C24H23F2NO6 — CID 54037287

IUPACmethyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(N(C(=O)OC(C)(C)C)C(=O)c2ccccc2)CC1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H23F2NO6/c1-23(2,3)33-22(31)27(20(29)14-8-6-5-7-9-14)24(21(30)32-4)13-16(24)19(28)15-10-11-17(25)18(26)12-15/h5-12,16H,13H2,1-4H3
InChIKeyLJVZVPIWHJOLBQ-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.16
Rot. Bonds5

About methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate

methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate (PubChem CID 54037287) has the molecular formula C24H23F2NO6 and a molecular weight of 459.45 g/mol. Its IUPAC name is methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate
PubChem CID54037287
Molecular FormulaC24H23F2NO6
Molecular Weight459.45 g/mol
Exact Mass459.15
IUPAC Namemethyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(N(C(=O)OC(C)(C)C)C(=O)c2ccccc2)CC1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H23F2NO6/c1-23(2,3)33-22(31)27(20(29)14-8-6-5-7-9-14)24(21(30)32-4)13-16(24)19(28)15-10-11-17(25)18(26)12-15/h5-12,16H,13H2,1-4H3
InChIKeyLJVZVPIWHJOLBQ-UHFFFAOYSA-N
XLogP4.16
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate with MolForge

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Related Compounds

methyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate
CID 50919301
dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate
CID 134955179
Methyl 2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 53904358
Methyl 1-benzamido-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate
CID 53925721
Methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylate
CID 53966630
Methyl 1-benzamido-2-(3-fluorobenzoyl)cyclopropane-1-carboxylate
CID 53979312
Methyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 54001860
1-Benzamido-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid
CID 70256080
1-[Benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid
CID 70256110
Tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate
CID 134920651
Methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylate
CID 53712509
Methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate
CID 54087307

Frequently Asked Questions

What is the IUPAC name of methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate (CID 54037287) is methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate is COC(=O)C1(N(C(=O)OC(C)(C)C)C(=O)c2ccccc2)CC1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate?
The InChIKey is LJVZVPIWHJOLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO6/c1-23(2,3)33-22(31)27(20(29)14-8-6-5-7-9-14)24(21(30)32-4)13-16(24)19(28)15-10-11-17(25)18(26)12-15/h5-12,16H,13H2,1-4H3.
What are the key properties of methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate?
methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate has a molecular weight of 459.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54037287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).