(4-methylphenyl)methyl 5-amino-2-oxopentanoate

C13H17NO3 — CID 141463873

IUPAC(4-methylphenyl)methyl 5-amino-2-oxopentanoate
SMILESCc1ccc(COC(=O)C(=O)CCCN)cc1
InChIInChI=1S/C13H17NO3/c1-10-4-6-11(7-5-10)9-17-13(16)12(15)3-2-8-14/h4-7H,2-3,8-9,14H2,1H3
InChIKeyIRCXWJHITRBBAV-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.35
Rot. Bonds6

About (4-methylphenyl)methyl 5-amino-2-oxopentanoate

(4-methylphenyl)methyl 5-amino-2-oxopentanoate (PubChem CID 141463873) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (4-methylphenyl)methyl 5-amino-2-oxopentanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 5-amino-2-oxopentanoate
PubChem CID141463873
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(4-methylphenyl)methyl 5-amino-2-oxopentanoate
SMILESCc1ccc(COC(=O)C(=O)CCCN)cc1
InChIInChI=1S/C13H17NO3/c1-10-4-6-11(7-5-10)9-17-13(16)12(15)3-2-8-14/h4-7H,2-3,8-9,14H2,1H3
InChIKeyIRCXWJHITRBBAV-UHFFFAOYSA-N
XLogP1.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 6-amino-2-oxohexanoate
CID 175985284
iodo (4-methylphenyl)methyl carbonate
CID 170151158
benzyl 2-oxodecanoate
CID 18370296
benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate
CID 18370169
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate
CID 59174150
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
benzyl 2-oxo-8-phenyloctanoate
CID 18371042
(4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate
CID 89374582
(4-methylphenyl)methyl 2-chloroacetate
CID 11275652
(4-methylphenyl)methyl N-aminocarbamate
CID 13494891
benzyl 8-hydroxy-8-methyl-2-oxononanoate
CID 134392729

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 5-amino-2-oxopentanoate?
The IUPAC name of (4-methylphenyl)methyl 5-amino-2-oxopentanoate (CID 141463873) is (4-methylphenyl)methyl 5-amino-2-oxopentanoate.
What is the SMILES notation for (4-methylphenyl)methyl 5-amino-2-oxopentanoate?
The canonical SMILES for (4-methylphenyl)methyl 5-amino-2-oxopentanoate is Cc1ccc(COC(=O)C(=O)CCCN)cc1.
What is the InChIKey of (4-methylphenyl)methyl 5-amino-2-oxopentanoate?
The InChIKey is IRCXWJHITRBBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-4-6-11(7-5-10)9-17-13(16)12(15)3-2-8-14/h4-7H,2-3,8-9,14H2,1H3.
What are the key properties of (4-methylphenyl)methyl 5-amino-2-oxopentanoate?
(4-methylphenyl)methyl 5-amino-2-oxopentanoate has a molecular weight of 235.28 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 5-amino-2-oxopentanoate is sourced from PubChem (CID 141463873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).