cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid

C15H22FNO7 — CID 88978233

IUPACcis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@]1(C=O)C[C@]1(F)C(=O)O
InChIInChI=1S/C15H22FNO7/c1-12(2,3)23-10(21)17(11(22)24-13(4,5)6)14(8-18)7-15(14,16)9(19)20/h8H,7H2,1-6H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyCVLWBYOQAJMWEE-CABCVRRESA-N
MW347.34 g/mol
LogP2.29
Rot. Bonds3

About cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid (PubChem CID 88978233) has the molecular formula C15H22FNO7 and a molecular weight of 347.34 g/mol. Its IUPAC name is cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid
PubChem CID88978233
Molecular FormulaC15H22FNO7
Molecular Weight347.34 g/mol
Exact Mass347.14
IUPAC Namecis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@]1(C=O)C[C@]1(F)C(=O)O
InChIInChI=1S/C15H22FNO7/c1-12(2,3)23-10(21)17(11(22)24-13(4,5)6)14(8-18)7-15(14,16)9(19)20/h8H,7H2,1-6H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyCVLWBYOQAJMWEE-CABCVRRESA-N
XLogP2.29
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid
CID 89497327
cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid
CID 50902795
1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 87842086
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 122508081
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-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
tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate
CID 166486409
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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid (CID 88978233) is cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@]1(C=O)C[C@]1(F)C(=O)O.
What is the InChIKey of cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid?
The InChIKey is CVLWBYOQAJMWEE-CABCVRRESA-N. The full InChI is InChI=1S/C15H22FNO7/c1-12(2,3)23-10(21)17(11(22)24-13(4,5)6)14(8-18)7-15(14,16)9(19)20/h8H,7H2,1-6H3,(H,19,20)/t14-,15+/m1/s1.
What are the key properties of cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid has a molecular weight of 347.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 88978233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).