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

C18H28FNO8 — CID 50902713

IUPACcis-2-O-ethyl 1-O-methyl (1S,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-MSOLQXFVSA-N
MW405.42 g/mol
LogP2.75
Rot. Bonds4

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

cis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate (PubChem CID 50902713) has the molecular formula C18H28FNO8 and a molecular weight of 405.42 g/mol. Its IUPAC name is cis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Namecis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
PubChem CID50902713
Molecular FormulaC18H28FNO8
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Namecis-2-O-ethyl 1-O-methyl (1S,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-MSOLQXFVSA-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

methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate
CID 50902884
trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate
CID 160754797
cis-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate
CID 160754798
cis-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate
CID 50902793
cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate
CID 159072433
trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate
CID 71528493
cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate
CID 135062879
ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate
CID 140586259
2-O-tert-butyl 5-O-ethyl 5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 146050348
cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid
CID 50902795
ethyl 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 67155525
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]bicyclo[2.2.2]octane-1-carboxylate
CID 118342965

Frequently Asked Questions

What is the IUPAC name of cis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?
The IUPAC name of cis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate (CID 50902713) is cis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate.
What is the SMILES notation for cis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?
The canonical SMILES for cis-2-O-ethyl 1-O-methyl (1S,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 cis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?
The InChIKey is VJFNDAFRRZFHAF-MSOLQXFVSA-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 cis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?
cis-2-O-ethyl 1-O-methyl (1S,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 cis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 50902713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).