benzyl 5-hydroxy-2-iminopentanoate

C12H15NO3 — CID 174657612

IUPACbenzyl 5-hydroxy-2-iminopentanoate
SMILES[H]/N=C(\CCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO3/c13-11(7-4-8-14)12(15)16-9-10-5-2-1-3-6-10/h1-3,5-6,13-14H,4,7-9H2/b13-11+
InChIKeyPOYVSURTQVOAER-ACCUITESSA-N
MW221.26 g/mol
LogP1.52
Rot. Bonds6

About benzyl 5-hydroxy-2-iminopentanoate

benzyl 5-hydroxy-2-iminopentanoate (PubChem CID 174657612) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is benzyl 5-hydroxy-2-iminopentanoate.

Molecular Properties

Compound Namebenzyl 5-hydroxy-2-iminopentanoate
PubChem CID174657612
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namebenzyl 5-hydroxy-2-iminopentanoate
SMILES[H]/N=C(\CCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO3/c13-11(7-4-8-14)12(15)16-9-10-5-2-1-3-6-10/h1-3,5-6,13-14H,4,7-9H2/b13-11+
InChIKeyPOYVSURTQVOAER-ACCUITESSA-N
XLogP1.52
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-hydroxy-2-iminopentanoate?
The IUPAC name of benzyl 5-hydroxy-2-iminopentanoate (CID 174657612) is benzyl 5-hydroxy-2-iminopentanoate.
What is the SMILES notation for benzyl 5-hydroxy-2-iminopentanoate?
The canonical SMILES for benzyl 5-hydroxy-2-iminopentanoate is [H]/N=C(\CCCO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-hydroxy-2-iminopentanoate?
The InChIKey is POYVSURTQVOAER-ACCUITESSA-N. The full InChI is InChI=1S/C12H15NO3/c13-11(7-4-8-14)12(15)16-9-10-5-2-1-3-6-10/h1-3,5-6,13-14H,4,7-9H2/b13-11+.
What are the key properties of benzyl 5-hydroxy-2-iminopentanoate?
benzyl 5-hydroxy-2-iminopentanoate has a molecular weight of 221.26 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-hydroxy-2-iminopentanoate is sourced from PubChem (CID 174657612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).