[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

C21H22N2O5 — CID 8856174

IUPAC[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCOc1ccccc1CNC(=O)[C@@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C21H22N2O5/c1-14(20(24)23-13-17-6-4-5-7-19(17)26-3)28-21(25)15(2)27-18-10-8-16(12-22)9-11-18/h4-11,14-15H,13H2,1-3H3,(H,23,24)/t14-,15-/m1/s1
InChIKeyHAUBIBYEBKBDQP-HUUCEWRRSA-N
MW382.42 g/mol
LogP2.58
Rot. Bonds8

About [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 8856174) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID8856174
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCOc1ccccc1CNC(=O)[C@@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C21H22N2O5/c1-14(20(24)23-13-17-6-4-5-7-19(17)26-3)28-21(25)15(2)27-18-10-8-16(12-22)9-11-18/h4-11,14-15H,13H2,1-3H3,(H,23,24)/t14-,15-/m1/s1
InChIKeyHAUBIBYEBKBDQP-HUUCEWRRSA-N
XLogP2.58
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

2-(4-cyanophenoxy)-N-[(2-methoxyphenyl)methyl]propanamide
CID 51143681
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 55517677
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984078
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855622
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856985
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856462
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983734
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855456
(2S)-2-(3,4-dichlorophenoxy)-N-[(2-methoxyphenyl)methyl]propanamide
CID 26539751
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855250
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate
CID 55422649

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (CID 8856174) is [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is COc1ccccc1CNC(=O)[C@@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is HAUBIBYEBKBDQP-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-14(20(24)23-13-17-6-4-5-7-19(17)26-3)28-21(25)15(2)27-18-10-8-16(12-22)9-11-18/h4-11,14-15H,13H2,1-3H3,(H,23,24)/t14-,15-/m1/s1.
What are the key properties of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 382.42 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8856174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).