cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate

C17H19FN2O4 — CID 166312910

IUPACcis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate
SMILESCOc1ccccc1N(CCC#N)C(=O)C(C)OC(=O)[C@H]1C[C@H]1F
InChIInChI=1S/C17H19FN2O4/c1-11(24-17(22)12-10-13(12)18)16(21)20(9-5-8-19)14-6-3-4-7-15(14)23-2/h3-4,6-7,11-13H,5,9-10H2,1-2H3/t11?,12-,13+/m0/s1
InChIKeyFQGKMIVKVXGXFO-LWNNLKQOSA-N
MW334.35 g/mol
LogP2.23
Rot. Bonds7

About cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate

cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate (PubChem CID 166312910) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate
PubChem CID166312910
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Namecis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate
SMILESCOc1ccccc1N(CCC#N)C(=O)C(C)OC(=O)[C@H]1C[C@H]1F
InChIInChI=1S/C17H19FN2O4/c1-11(24-17(22)12-10-13(12)18)16(21)20(9-5-8-19)14-6-3-4-7-15(14)23-2/h3-4,6-7,11-13H,5,9-10H2,1-2H3/t11?,12-,13+/m0/s1
InChIKeyFQGKMIVKVXGXFO-LWNNLKQOSA-N
XLogP2.23
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate with MolForge

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Related Compounds

2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide
CID 8513137
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
[2-[acetyl(2-cyanoethyl)amino]phenyl] acetate
CID 12885898
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8543225
2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253601
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 43050993
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 8786837
3-[N-(2-hydroxyethyl)-2-methoxyanilino]propanenitrile
CID 156774848
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2-methoxy-5-methylphenyl)-4-oxobutanoate
CID 42974161
N-(3-aminopropyl)-N-(2-methoxyphenyl)-2-methylpropanamide
CID 28767707
N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7754877

Frequently Asked Questions

What is the IUPAC name of cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate?
The IUPAC name of cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate (CID 166312910) is cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate?
The canonical SMILES for cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate is COc1ccccc1N(CCC#N)C(=O)C(C)OC(=O)[C@H]1C[C@H]1F.
What is the InChIKey of cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate?
The InChIKey is FQGKMIVKVXGXFO-LWNNLKQOSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-11(24-17(22)12-10-13(12)18)16(21)20(9-5-8-19)14-6-3-4-7-15(14)23-2/h3-4,6-7,11-13H,5,9-10H2,1-2H3/t11?,12-,13+/m0/s1.
What are the key properties of cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate?
cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 166312910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).