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

C17H19F2NO5 — CID 54001860

IUPACmethyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2NO5/c1-16(2,3)25-15(23)20-17(14(22)24-4)8-10(17)13(21)9-5-6-11(18)12(19)7-9/h5-7,10H,8H2,1-4H3,(H,20,23)
InChIKeyKMEKPKZRIRUERO-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.60
Rot. Bonds4

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

methyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 54001860) has the molecular formula C17H19F2NO5 and a molecular weight of 355.34 g/mol. Its IUPAC name is methyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID54001860
Molecular FormulaC17H19F2NO5
Molecular Weight355.34 g/mol
Exact Mass355.12
IUPAC Namemethyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2NO5/c1-16(2,3)25-15(23)20-17(14(22)24-4)8-10(17)13(21)9-5-6-11(18)12(19)7-9/h5-7,10H,8H2,1-4H3,(H,20,23)
InChIKeyKMEKPKZRIRUERO-UHFFFAOYSA-N
XLogP2.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 146166620
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
CID 15234705
Diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate
CID 23201557
Diethyl 2-acetamido-2-[2-(2-fluorophenyl)-2-oxoethyl]propanedioate
CID 23201590
Methyl 1-amino-2-(3-fluorobenzoyl)cyclopropane-1-carboxylate
CID 53634444
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 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate
CID 54037287
Methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate
CID 54490985
(R)-2-t-butoxycarbonylamino-5-(4-fluorophenyl)-5-oxovaleric acid ethyl ester
CID 67372163

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 54001860) is methyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CC1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is KMEKPKZRIRUERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO5/c1-16(2,3)25-15(23)20-17(14(22)24-4)8-10(17)13(21)9-5-6-11(18)12(19)7-9/h5-7,10H,8H2,1-4H3,(H,20,23).
What are the key properties of methyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
methyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 355.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 54001860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).