cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid

C17H24FNO8 — CID 50902795

IUPACcis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)O)C[C@@]1(F)/C=C/C(=O)O
InChIInChI=1S/C17H24FNO8/c1-14(2,3)26-12(24)19(13(25)27-15(4,5)6)17(11(22)23)9-16(17,18)8-7-10(20)21/h7-8H,9H2,1-6H3,(H,20,21)(H,22,23)/b8-7+/t16-,17-/m0/s1
InChIKeyIDFIHBFJIQHDPY-FNQZAJIHSA-N
MW389.38 g/mol
LogP2.73
Rot. Bonds4

About cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid

cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid (PubChem CID 50902795) has the molecular formula C17H24FNO8 and a molecular weight of 389.38 g/mol. Its IUPAC name is cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid
PubChem CID50902795
Molecular FormulaC17H24FNO8
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Namecis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)O)C[C@@]1(F)/C=C/C(=O)O
InChIInChI=1S/C17H24FNO8/c1-14(2,3)26-12(24)19(13(25)27-15(4,5)6)17(11(22)23)9-16(17,18)8-7-10(20)21/h7-8H,9H2,1-6H3,(H,20,21)(H,22,23)/b8-7+/t16-,17-/m0/s1
InChIKeyIDFIHBFJIQHDPY-FNQZAJIHSA-N
XLogP2.73
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-cyanoethenyl]-2-fluorocyclopropane-1-carboxylate
CID 71528493
cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid
CID 88978233
cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid
CID 89497327
1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 87842086
cis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 50902713
methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate
CID 50902884
cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate
CID 135062879
(E)-but-2-enedioic acid;tert-butyl carbamate
CID 174561382
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 122508081
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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid (CID 50902795) is cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)O)C[C@@]1(F)/C=C/C(=O)O.
What is the InChIKey of cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid?
The InChIKey is IDFIHBFJIQHDPY-FNQZAJIHSA-N. The full InChI is InChI=1S/C17H24FNO8/c1-14(2,3)26-12(24)19(13(25)27-15(4,5)6)17(11(22)23)9-16(17,18)8-7-10(20)21/h7-8H,9H2,1-6H3,(H,20,21)(H,22,23)/b8-7+/t16-,17-/m0/s1.
What are the key properties of cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid?
cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid has a molecular weight of 389.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 50902795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).