ethyl 3-imino-5-phenylpentanoate

C13H17NO2 — CID 58878336

IUPACethyl 3-imino-5-phenylpentanoate
SMILES[H]/N=C(/CCc1ccccc1)CC(=O)OCC
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)10-12(14)9-8-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3/b14-12-
InChIKeyZOPVZDCEJREPHV-OWBHPGMISA-N
MW219.28 g/mol
LogP2.59
Rot. Bonds6

About ethyl 3-imino-5-phenylpentanoate

ethyl 3-imino-5-phenylpentanoate (PubChem CID 58878336) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl 3-imino-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 3-imino-5-phenylpentanoate
PubChem CID58878336
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl 3-imino-5-phenylpentanoate
SMILES[H]/N=C(/CCc1ccccc1)CC(=O)OCC
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)10-12(14)9-8-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3/b14-12-
InChIKeyZOPVZDCEJREPHV-OWBHPGMISA-N
XLogP2.59
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-imino-4-phenylbutanoate
CID 89001230
ethyl 3-iminohexanoate
CID 21426807
ethyl 4-(3-bromophenyl)-3-iminobutanoate
CID 91157690
ethyl 3-phenylpropanoate;propanal
CID 90891703
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
ethyl 2-(3-phenylpropanoylsulfanyl)acetate
CID 175502807
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 3-(4-phenylbutan-2-ylamino)propanoate
CID 24773124
ethyl 4-(2-phenylethylamino)pentanoate
CID 67423841
ethyl 3-anilino-5-phenylpent-2-enoate
CID 174917860
ethyl 2-phenylacetate
CID 7590

Frequently Asked Questions

What is the IUPAC name of ethyl 3-imino-5-phenylpentanoate?
The IUPAC name of ethyl 3-imino-5-phenylpentanoate (CID 58878336) is ethyl 3-imino-5-phenylpentanoate.
What is the SMILES notation for ethyl 3-imino-5-phenylpentanoate?
The canonical SMILES for ethyl 3-imino-5-phenylpentanoate is [H]/N=C(/CCc1ccccc1)CC(=O)OCC.
What is the InChIKey of ethyl 3-imino-5-phenylpentanoate?
The InChIKey is ZOPVZDCEJREPHV-OWBHPGMISA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-16-13(15)10-12(14)9-8-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3/b14-12-.
What are the key properties of ethyl 3-imino-5-phenylpentanoate?
ethyl 3-imino-5-phenylpentanoate has a molecular weight of 219.28 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imino-5-phenylpentanoate is sourced from PubChem (CID 58878336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).