[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate

C22H22N2O4 — CID 9140600

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
SMILESC[C@@](C#N)(NC(=O)COC(=O)COc1ccc(-c2ccccc2)cc1)C1CC1
InChIInChI=1S/C22H22N2O4/c1-22(15-23,18-9-10-18)24-20(25)13-28-21(26)14-27-19-11-7-17(8-12-19)16-5-3-2-4-6-16/h2-8,11-12,18H,9-10,13-14H2,1H3,(H,24,25)/t22-/m0/s1
InChIKeyUFLGMBSFAMLTPP-QFIPXVFZSA-N
MW378.43 g/mol
LogP3.08
Rot. Bonds8

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate (PubChem CID 9140600) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
PubChem CID9140600
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
SMILESC[C@@](C#N)(NC(=O)COC(=O)COc1ccc(-c2ccccc2)cc1)C1CC1
InChIInChI=1S/C22H22N2O4/c1-22(15-23,18-9-10-18)24-20(25)13-28-21(26)14-27-19-11-7-17(8-12-19)16-5-3-2-4-6-16/h2-8,11-12,18H,9-10,13-14H2,1H3,(H,24,25)/t22-/m0/s1
InChIKeyUFLGMBSFAMLTPP-QFIPXVFZSA-N
XLogP3.08
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate with MolForge

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Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923303
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912031
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654646
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654647
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191540
2-(4-acetamidophenoxy)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7203447
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983152
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7904011
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8938006
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983949
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate (CID 9140600) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate is C[C@@](C#N)(NC(=O)COC(=O)COc1ccc(-c2ccccc2)cc1)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate?
The InChIKey is UFLGMBSFAMLTPP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-22(15-23,18-9-10-18)24-20(25)13-28-21(26)14-27-19-11-7-17(8-12-19)16-5-3-2-4-6-16/h2-8,11-12,18H,9-10,13-14H2,1H3,(H,24,25)/t22-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate has a molecular weight of 378.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate is sourced from PubChem (CID 9140600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).