[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate

C20H19ClN2O4 — CID 7762795

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESC[C@@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H19ClN2O4/c1-13(18(24)23-16-8-4-14(12-22)5-9-16)26-19(25)20(2,3)27-17-10-6-15(21)7-11-17/h4-11,13H,1-3H3,(H,23,24)/t13-/m1/s1
InChIKeyLEHZQWMNOWYLGB-CYBMUJFWSA-N
MW386.84 g/mol
LogP3.94
Rot. Bonds6

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 7762795) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID7762795
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESC[C@@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H19ClN2O4/c1-13(18(24)23-16-8-4-14(12-22)5-9-16)26-19(25)20(2,3)27-17-10-6-15(21)7-11-17/h4-11,13H,1-3H3,(H,23,24)/t13-/m1/s1
InChIKeyLEHZQWMNOWYLGB-CYBMUJFWSA-N
XLogP3.94
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762659
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762797
[4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 3602953
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7951044
(2S)-N-(4-cyanophenyl)-2-(3,4-dichlorophenoxy)propanamide
CID 7433052
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855648
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827276
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782489
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18209931
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855990
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235642

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate (CID 7762795) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate is C[C@@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is LEHZQWMNOWYLGB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-13(18(24)23-16-8-4-14(12-22)5-9-16)26-19(25)20(2,3)27-17-10-6-15(21)7-11-17/h4-11,13H,1-3H3,(H,23,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 386.84 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 7762795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).