[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C21H21NO5 — CID 9418321

IUPAC[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)ccc1O
InChIInChI=1S/C21H21NO5/c1-26-18-13-14(7-11-17(18)23)8-12-19(24)27-20(15-5-3-2-4-6-15)21(25)22-16-9-10-16/h2-8,11-13,16,20,23H,9-10H2,1H3,(H,22,25)/b12-8+/t20-/m1/s1
InChIKeyADKQOOYAAQDJHD-GPVYEGESSA-N
MW367.40 g/mol
LogP2.98
Rot. Bonds7

About [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 9418321) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID9418321
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)ccc1O
InChIInChI=1S/C21H21NO5/c1-26-18-13-14(7-11-17(18)23)8-12-19(24)27-20(15-5-3-2-4-6-15)21(25)22-16-9-10-16/h2-8,11-13,16,20,23H,9-10H2,1H3,(H,22,25)/b12-8+/t20-/m1/s1
InChIKeyADKQOOYAAQDJHD-GPVYEGESSA-N
XLogP2.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517975
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 16527122
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6242494
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2346573
[(1S)-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663438
1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 20980889
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 8601135
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 45353287
1-phenylpropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420091
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668955
2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
CID 46202731
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346253

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 9418321) is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)ccc1O.
What is the InChIKey of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is ADKQOOYAAQDJHD-GPVYEGESSA-N. The full InChI is InChI=1S/C21H21NO5/c1-26-18-13-14(7-11-17(18)23)8-12-19(24)27-20(15-5-3-2-4-6-15)21(25)22-16-9-10-16/h2-8,11-13,16,20,23H,9-10H2,1H3,(H,22,25)/b12-8+/t20-/m1/s1.
What are the key properties of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 367.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9418321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).