trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate

C18H25FN2O6 — CID 71528493

IUPACtrans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)/C=C/C#N
InChIInChI=1S/C18H25FN2O6/c1-15(2,3)26-13(23)21(14(24)27-16(4,5)6)18(12(22)25-7)11-17(18,19)9-8-10-20/h8-9H,11H2,1-7H3/b9-8+/t17-,18+/m0/s1
InChIKeyFYBBBBGELHWMQX-CWDJHMJFSA-N
MW384.40 g/mol
LogP3.26
Rot. Bonds3

About trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate

trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate (PubChem CID 71528493) has the molecular formula C18H25FN2O6 and a molecular weight of 384.40 g/mol. Its IUPAC name is trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate
PubChem CID71528493
Molecular FormulaC18H25FN2O6
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Nametrans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)/C=C/C#N
InChIInChI=1S/C18H25FN2O6/c1-15(2,3)26-13(23)21(14(24)27-16(4,5)6)18(12(22)25-7)11-17(18,19)9-8-10-20/h8-9H,11H2,1-7H3/b9-8+/t17-,18+/m0/s1
InChIKeyFYBBBBGELHWMQX-CWDJHMJFSA-N
XLogP3.26
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate
CID 50902884
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-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid
CID 50902795
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-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid
CID 89497327
cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid
CID 88978233
cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate
CID 135062879
tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate
CID 86596606
tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate
CID 45158925

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate (CID 71528493) is trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-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=C/C#N.
What is the InChIKey of trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate?
The InChIKey is FYBBBBGELHWMQX-CWDJHMJFSA-N. The full InChI is InChI=1S/C18H25FN2O6/c1-15(2,3)26-13(23)21(14(24)27-16(4,5)6)18(12(22)25-7)11-17(18,19)9-8-10-20/h8-9H,11H2,1-7H3/b9-8+/t17-,18+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate?
trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate has a molecular weight of 384.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 71528493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).