trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate

C18H28FNO8 — CID 123624308

IUPACtrans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@]1(F)C[C@]1(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28FNO8/c1-9-26-11(21)17(19)10-18(17,12(22)25-8)20(13(23)27-15(2,3)4)14(24)28-16(5,6)7/h9-10H2,1-8H3/t17-,18-/m1/s1
InChIKeyVJFNDAFRRZFHAF-QZTJIDSGSA-N
MW405.42 g/mol
LogP2.75
Rot. Bonds4

About trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate

trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate (PubChem CID 123624308) has the molecular formula C18H28FNO8 and a molecular weight of 405.42 g/mol. Its IUPAC name is trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
PubChem CID123624308
Molecular FormulaC18H28FNO8
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Nametrans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@]1(F)C[C@]1(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28FNO8/c1-9-26-11(21)17(19)10-18(17,12(22)25-8)20(13(23)27-15(2,3)4)14(24)28-16(5,6)7/h9-10H2,1-8H3/t17-,18-/m1/s1
InChIKeyVJFNDAFRRZFHAF-QZTJIDSGSA-N
XLogP2.75
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid
CID 50902629
cis-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(hydroxymethyl)cyclopropane-1-carboxylate
CID 50902712
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
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
1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
CID 50902627
trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid
CID 50902630

Frequently Asked Questions

What is the IUPAC name of trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?
The IUPAC name of trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate (CID 123624308) is trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate.
What is the SMILES notation for trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?
The canonical SMILES for trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate is CCOC(=O)[C@]1(F)C[C@]1(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?
The InChIKey is VJFNDAFRRZFHAF-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H28FNO8/c1-9-26-11(21)17(19)10-18(17,12(22)25-8)20(13(23)27-15(2,3)4)14(24)28-16(5,6)7/h9-10H2,1-8H3/t17-,18-/m1/s1.
What are the key properties of trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?
trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate has a molecular weight of 405.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 123624308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).