[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate

C21H23NO5 — CID 8600938

IUPAC[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1OC
InChIInChI=1S/C21H23NO5/c1-3-26-17-12-9-15(13-18(17)25-2)21(24)27-19(14-7-5-4-6-8-14)20(23)22-16-10-11-16/h4-9,12-13,16,19H,3,10-11H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKeyTYLKYTFZVUVBRT-LJQANCHMSA-N
MW369.42 g/mol
LogP3.27
Rot. Bonds8

About [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate (PubChem CID 8600938) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate
PubChem CID8600938
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1OC
InChIInChI=1S/C21H23NO5/c1-3-26-17-12-9-15(13-18(17)25-2)21(24)27-19(14-7-5-4-6-8-14)20(23)22-16-10-11-16/h4-9,12-13,16,19H,3,10-11H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKeyTYLKYTFZVUVBRT-LJQANCHMSA-N
XLogP3.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811553
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 18198888
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 9414572
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] quinoxaline-6-carboxylate
CID 47009412
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 8600698
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2,4-dimethoxybenzoate
CID 55389938
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 18149699
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194634
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(ethylsulfamoyl)benzoate
CID 8641481
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 27724694
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 27724693

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate (CID 8600938) is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1OC.
What is the InChIKey of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is TYLKYTFZVUVBRT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-26-17-12-9-15(13-18(17)25-2)21(24)27-19(14-7-5-4-6-8-14)20(23)22-16-10-11-16/h4-9,12-13,16,19H,3,10-11H2,1-2H3,(H,22,23)/t19-/m1/s1.
What are the key properties of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate?
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 369.42 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 8600938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).