benzyl 6-amino-2-oxohexanoate

C13H17NO3 — CID 175985284

IUPACbenzyl 6-amino-2-oxohexanoate
SMILESNCCCCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO3/c14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,14H2
InChIKeyPGCWGRWTPYIZEY-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.43
Rot. Bonds7

About benzyl 6-amino-2-oxohexanoate

benzyl 6-amino-2-oxohexanoate (PubChem CID 175985284) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is benzyl 6-amino-2-oxohexanoate.

Molecular Properties

Compound Namebenzyl 6-amino-2-oxohexanoate
PubChem CID175985284
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebenzyl 6-amino-2-oxohexanoate
SMILESNCCCCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO3/c14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,14H2
InChIKeyPGCWGRWTPYIZEY-UHFFFAOYSA-N
XLogP1.43
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-oxo-8-phenyloctanoate
CID 18371042
benzyl 2-oxodecanoate
CID 18370296
benzyl 2,8-dioxo-8-phenyloctanoate
CID 134392623
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 8-hydroxy-8-methyl-2-oxononanoate
CID 134392729
(4-methylphenyl)methyl 5-amino-2-oxopentanoate
CID 141463873
benzyl 8,8-difluoro-2-oxononanoate
CID 134392727
benzyl 6-benzamido-2-oxohexanoate
CID 134392614
benzyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370884
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl 5-methyl-2-oxohexanoate
CID 18370146

Frequently Asked Questions

What is the IUPAC name of benzyl 6-amino-2-oxohexanoate?
The IUPAC name of benzyl 6-amino-2-oxohexanoate (CID 175985284) is benzyl 6-amino-2-oxohexanoate.
What is the SMILES notation for benzyl 6-amino-2-oxohexanoate?
The canonical SMILES for benzyl 6-amino-2-oxohexanoate is NCCCCC(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-amino-2-oxohexanoate?
The InChIKey is PGCWGRWTPYIZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,14H2.
What are the key properties of benzyl 6-amino-2-oxohexanoate?
benzyl 6-amino-2-oxohexanoate has a molecular weight of 235.28 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-amino-2-oxohexanoate is sourced from PubChem (CID 175985284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).