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

C19H18N2O4 — CID 8791202

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
SMILESC[C@@H](OC(=O)[C@@H](C)Oc1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H18N2O4/c1-13(18(22)21-16-10-8-15(12-20)9-11-16)25-19(23)14(2)24-17-6-4-3-5-7-17/h3-11,13-14H,1-2H3,(H,21,22)/t13-,14-/m1/s1
InChIKeyKVHUEHASZMIPTL-ZIAGYGMSSA-N
MW338.36 g/mol
LogP2.90
Rot. Bonds6

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

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate (PubChem CID 8791202) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
PubChem CID8791202
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
SMILESC[C@@H](OC(=O)[C@@H](C)Oc1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H18N2O4/c1-13(18(22)21-16-10-8-15(12-20)9-11-16)25-19(23)14(2)24-17-6-4-3-5-7-17/h3-11,13-14H,1-2H3,(H,21,22)/t13-,14-/m1/s1
InChIKeyKVHUEHASZMIPTL-ZIAGYGMSSA-N
XLogP2.90
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855250
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 7833485
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983734
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977782
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977765
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977779
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856691
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2R)-2-phenoxypropanoate
CID 7833590
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856600
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855648

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate (CID 8791202) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate is C[C@@H](OC(=O)[C@@H](C)Oc1ccccc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate?
The InChIKey is KVHUEHASZMIPTL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13(18(22)21-16-10-8-15(12-20)9-11-16)25-19(23)14(2)24-17-6-4-3-5-7-17/h3-11,13-14H,1-2H3,(H,21,22)/t13-,14-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate has a molecular weight of 338.36 g/mol, XLogP of 2.90, 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] (2R)-2-phenoxypropanoate is sourced from PubChem (CID 8791202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).