(2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid

C15H18Cl3NO5 — CID 130277258

IUPAC(2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid
SMILESCc1ccccc1COC(=O)CCC(=O)CN.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17NO3.C2HCl3O2/c1-10-4-2-3-5-11(10)9-17-13(16)7-6-12(15)8-14;3-2(4,5)1(6)7/h2-5H,6-9,14H2,1H3;(H,6,7)
InChIKeyTZUCVTQZIAIYTL-UHFFFAOYSA-N
MW398.67 g/mol
LogP2.79
Rot. Bonds6

About (2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid

(2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid (PubChem CID 130277258) has the molecular formula C15H18Cl3NO5 and a molecular weight of 398.67 g/mol. Its IUPAC name is (2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid.

Molecular Properties

Compound Name(2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid
PubChem CID130277258
Molecular FormulaC15H18Cl3NO5
Molecular Weight398.67 g/mol
Exact Mass397.03
IUPAC Name(2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid
SMILESCc1ccccc1COC(=O)CCC(=O)CN.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17NO3.C2HCl3O2/c1-10-4-2-3-5-11(10)9-17-13(16)7-6-12(15)8-14;3-2(4,5)1(6)7/h2-5H,6-9,14H2,1H3;(H,6,7)
InChIKeyTZUCVTQZIAIYTL-UHFFFAOYSA-N
XLogP2.79
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.67
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(2-methylphenyl)methyl] pentanedioate
CID 91703351
benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid
CID 130277259
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705
ethane;(2-methylphenyl)methyl acetate
CID 143177732
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
(2-methylphenyl)methyl 2,2,2-trifluoroacetate
CID 2753147
dibenzyl 4-oxoheptanedioate
CID 14639376
(2,3-dimethylphenyl)methyl butanoate
CID 71330458
2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid
CID 70458740
benzyl 5-chloro-4-oxopentanoate
CID 150288604
(2-methylphenyl)methyl prop-2-ynoate
CID 175312012
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid?
The IUPAC name of (2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid (CID 130277258) is (2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid.
What is the SMILES notation for (2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid?
The canonical SMILES for (2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid is Cc1ccccc1COC(=O)CCC(=O)CN.O=C(O)C(Cl)(Cl)Cl.
What is the InChIKey of (2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid?
The InChIKey is TZUCVTQZIAIYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.C2HCl3O2/c1-10-4-2-3-5-11(10)9-17-13(16)7-6-12(15)8-14;3-2(4,5)1(6)7/h2-5H,6-9,14H2,1H3;(H,6,7).
What are the key properties of (2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid?
(2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid has a molecular weight of 398.67 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid is sourced from PubChem (CID 130277258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).