cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate

C14H14N2O3 — CID 8020721

IUPACcis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H14N2O3/c1-9-6-12(9)14(18)19-8-13(17)16-11-4-2-10(7-15)3-5-11/h2-5,9,12H,6,8H2,1H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyCFVMRWRJNSZUIL-SKDRFNHKSA-N
MW258.28 g/mol
LogP1.70
Rot. Bonds4

About cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate

cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 8020721) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID8020721
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namecis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H14N2O3/c1-9-6-12(9)14(18)19-8-13(17)16-11-4-2-10(7-15)3-5-11/h2-5,9,12H,6,8H2,1H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyCFVMRWRJNSZUIL-SKDRFNHKSA-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

Analyze cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020628
[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23820553
cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778091
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
trans-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778054
propan-2-yl 4-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 8019758
trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020711
cis-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7952589
cis-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 2097889
trans-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2097887
[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23912620
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 5006665

Frequently Asked Questions

What is the IUPAC name of cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (CID 8020721) is cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is CFVMRWRJNSZUIL-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-6-12(9)14(18)19-8-13(17)16-11-4-2-10(7-15)3-5-11/h2-5,9,12H,6,8H2,1H3,(H,16,17)/t9-,12+/m1/s1.
What are the key properties of cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-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-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8020721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).