benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate

C17H21NO4 — CID 68766803

IUPACbenzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N1C(=O)CCCC1=O
InChIInChI=1S/C17H21NO4/c1-12(2)16(18-14(19)9-6-10-15(18)20)17(21)22-11-13-7-4-3-5-8-13/h3-5,7-8,12,16H,6,9-11H2,1-2H3/t16-/m0/s1
InChIKeyNQPMGPBFPOYBNY-INIZCTEOSA-N
MW303.36 g/mol
LogP2.29
Rot. Bonds5

About benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate

benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate (PubChem CID 68766803) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate
PubChem CID68766803
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namebenzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N1C(=O)CCCC1=O
InChIInChI=1S/C17H21NO4/c1-12(2)16(18-14(19)9-6-10-15(18)20)17(21)22-11-13-7-4-3-5-8-13/h3-5,7-8,12,16H,6,9-11H2,1-2H3/t16-/m0/s1
InChIKeyNQPMGPBFPOYBNY-INIZCTEOSA-N
XLogP2.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate
CID 130457082
benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate
CID 170063561
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799
benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate
CID 178087078
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 2-(4-oxopiperidin-1-yl)propanoate
CID 82342726
(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748100
benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate
CID 175852678
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate (CID 68766803) is benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N1C(=O)CCCC1=O.
What is the InChIKey of benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate?
The InChIKey is NQPMGPBFPOYBNY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12(2)16(18-14(19)9-6-10-15(18)20)17(21)22-11-13-7-4-3-5-8-13/h3-5,7-8,12,16H,6,9-11H2,1-2H3/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate?
benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate has a molecular weight of 303.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate is sourced from PubChem (CID 68766803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).