trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate

C16H24FNO7 — CID 50902887

IUPACtrans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)C=O
InChIInChI=1S/C16H24FNO7/c1-13(2,3)24-11(21)18(12(22)25-14(4,5)6)16(10(20)23-7)8-15(16,17)9-19/h9H,8H2,1-7H3/t15-,16-/m1/s1
InChIKeyXUHXRIPFGUIYCN-HZPDHXFCSA-N
MW361.37 g/mol
LogP2.38
Rot. Bonds3

About trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate (PubChem CID 50902887) has the molecular formula C16H24FNO7 and a molecular weight of 361.37 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate
PubChem CID50902887
Molecular FormulaC16H24FNO7
Molecular Weight361.37 g/mol
Exact Mass361.15
IUPAC Nametrans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)C=O
InChIInChI=1S/C16H24FNO7/c1-13(2,3)24-11(21)18(12(22)25-14(4,5)6)16(10(20)23-7)8-15(16,17)9-19/h9H,8H2,1-7H3/t15-,16-/m1/s1
InChIKeyXUHXRIPFGUIYCN-HZPDHXFCSA-N
XLogP2.38
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 50902713
cis-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate
CID 50902793
2-O-ethyl 1-O-methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 57519358
2-O-ethyl 1-O-methyl (2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 68172477
trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 123624308
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
cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 134946039
1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 135061602
cis-2-O-ethyl 1-O-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 135062882
2-O-ethyl 1-O-methyl (1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 135063638
trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
CID 70809550

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate (CID 50902887) is trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate is COC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)C=O.
What is the InChIKey of trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate?
The InChIKey is XUHXRIPFGUIYCN-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H24FNO7/c1-13(2,3)24-11(21)18(12(22)25-14(4,5)6)16(10(20)23-7)8-15(16,17)9-19/h9H,8H2,1-7H3/t15-,16-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate has a molecular weight of 361.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate is sourced from PubChem (CID 50902887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).