cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

C14H14N2O3 — CID 8020628

IUPACcis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@H]1C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H14N2O3/c1-9-5-12(9)14(18)19-8-13(17)16-11-4-2-3-10(6-11)7-15/h2-4,6,9,12H,5,8H2,1H3,(H,16,17)/t9-,12+/m0/s1
InChIKeyRMQZMWXBVWZRBW-JOYOIKCWSA-N
MW258.28 g/mol
LogP1.70
Rot. Bonds4

About cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 8020628) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID8020628
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namecis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@H]1C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H14N2O3/c1-9-5-12(9)14(18)19-8-13(17)16-11-4-2-3-10(6-11)7-15/h2-4,6,9,12H,5,8H2,1H3,(H,16,17)/t9-,12+/m0/s1
InChIKeyRMQZMWXBVWZRBW-JOYOIKCWSA-N
XLogP1.70
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020721
[2-(3-cyanoanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23879646
[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23912620
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3586914
trans-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020632
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966209
[2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928953
trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020711
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273984
[2-(3-cyanoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734224
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7799007

Frequently Asked Questions

What is the IUPAC name of cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (CID 8020628) is cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is C[C@H]1C[C@H]1C(=O)OCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is RMQZMWXBVWZRBW-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-5-12(9)14(18)19-8-13(17)16-11-4-2-3-10(6-11)7-15/h2-4,6,9,12H,5,8H2,1H3,(H,16,17)/t9-,12+/m0/s1.
What are the key properties of cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8020628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).