methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate

C12H13ClN2O2 — CID 71181940

IUPACmethyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate
SMILESCOC(=O)C(N)(CCC#N)c1ccccc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-17-11(16)12(15,7-4-8-14)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7,15H2,1H3
InChIKeyZVKYHIXSSULYKH-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.97
Rot. Bonds4

About methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate

methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate (PubChem CID 71181940) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate
PubChem CID71181940
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Namemethyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate
SMILESCOC(=O)C(N)(CCC#N)c1ccccc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-17-11(16)12(15,7-4-8-14)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7,15H2,1H3
InChIKeyZVKYHIXSSULYKH-UHFFFAOYSA-N
XLogP1.97
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(2-chlorophenyl)-3-cyano-2-methylpropanoic acid
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4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid
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ethyl 2-(2-chlorophenyl)-2-(methylamino)propanoate
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methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate
CID 162514890
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate
CID 172745935
methyl 2-(2-chlorophenyl)-2-piperazin-1-ylpropanoate
CID 54895358
4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid
CID 117049603
methyl 2-(2-chlorophenyl)-2-(ethylamino)-2-thiophen-2-ylacetate;hydrochloride
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2-amino-2-(2-chlorophenyl)propan-1-ol
CID 54776181

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate?
The IUPAC name of methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate (CID 71181940) is methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate.
What is the SMILES notation for methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate?
The canonical SMILES for methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate is COC(=O)C(N)(CCC#N)c1ccccc1Cl.
What is the InChIKey of methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate?
The InChIKey is ZVKYHIXSSULYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-17-11(16)12(15,7-4-8-14)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7,15H2,1H3.
What are the key properties of methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate?
methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate has a molecular weight of 252.70 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate is sourced from PubChem (CID 71181940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).