methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate

C16H25BrFNO6 — CID 50902884

IUPACmethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate
SMILESCOC(=O)C1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1(F)CBr
InChIInChI=1S/C16H25BrFNO6/c1-13(2,3)24-11(21)19(12(22)25-14(4,5)6)16(10(20)23-7)8-15(16,18)9-17/h8-9H2,1-7H3
InChIKeyJMGCUZOCFXTRLO-UHFFFAOYSA-N
MW426.28 g/mol
LogP3.58
Rot. Bonds3

About methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate

methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate (PubChem CID 50902884) has the molecular formula C16H25BrFNO6 and a molecular weight of 426.28 g/mol. Its IUPAC name is methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate
PubChem CID50902884
Molecular FormulaC16H25BrFNO6
Molecular Weight426.28 g/mol
Exact Mass425.08
IUPAC Namemethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate
SMILESCOC(=O)C1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1(F)CBr
InChIInChI=1S/C16H25BrFNO6/c1-13(2,3)24-11(21)19(12(22)25-14(4,5)6)16(10(20)23-7)8-15(16,18)9-17/h8-9H2,1-7H3
InChIKeyJMGCUZOCFXTRLO-UHFFFAOYSA-N
XLogP3.58
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

cis-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
CID 134853131
trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
CID 134853517
trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
CID 50902886
cis-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
CID 50903089
Methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
CID 57519361
Methyl 2-(bromomethyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 68172491
methyl (2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
CID 68172492
trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
CID 70809550
cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
CID 70809551
cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
CID 70809552
trans-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
CID 70809553
trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
CID 118183992

Frequently Asked Questions

What is the IUPAC name of methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate (CID 50902884) is methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate is COC(=O)C1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1(F)CBr.
What is the InChIKey of methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate?
The InChIKey is JMGCUZOCFXTRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFNO6/c1-13(2,3)24-11(21)19(12(22)25-14(4,5)6)16(10(20)23-7)8-15(16,18)9-17/h8-9H2,1-7H3.
What are the key properties of methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate?
methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate has a molecular weight of 426.28 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 50902884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).