ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate

C15H21NO3 — CID 170976296

IUPACethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1cccc(CC(N)=O)c1
InChIInChI=1S/C15H21NO3/c1-2-19-15(18)9-4-3-6-12-7-5-8-13(10-12)11-14(16)17/h5,7-8,10H,2-4,6,9,11H2,1H3,(H2,16,17)
InChIKeyYEHONXANFJGTTQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.99
Rot. Bonds8

About ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate

ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate (PubChem CID 170976296) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate
PubChem CID170976296
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1cccc(CC(N)=O)c1
InChIInChI=1S/C15H21NO3/c1-2-19-15(18)9-4-3-6-12-7-5-8-13(10-12)11-14(16)17/h5,7-8,10H,2-4,6,9,11H2,1H3,(H2,16,17)
InChIKeyYEHONXANFJGTTQ-UHFFFAOYSA-N
XLogP1.99
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 86073242
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ethyl 5-(3-phenylphenyl)pentanoate
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ethyl 6-(3-methanethioylphenyl)hexanoate
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ethyl 4-(3-aminophenyl)butanoate
CID 66895353
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ethyl 5-(3,4-dimethoxyphenyl)pentanoate
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ethyl 4-(4-methylphenyl)butanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate?
The IUPAC name of ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate (CID 170976296) is ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate.
What is the SMILES notation for ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate?
The canonical SMILES for ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate is CCOC(=O)CCCCc1cccc(CC(N)=O)c1.
What is the InChIKey of ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate?
The InChIKey is YEHONXANFJGTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-19-15(18)9-4-3-6-12-7-5-8-13(10-12)11-14(16)17/h5,7-8,10H,2-4,6,9,11H2,1H3,(H2,16,17).
What are the key properties of ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate?
ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate has a molecular weight of 263.34 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate is sourced from PubChem (CID 170976296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).