methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate

C21H28N2O4 — CID 71828292

IUPACmethyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C21H28N2O4/c1-14(2)19(23-13-16-6-4-5-7-17(16)20(23)25)21(26)22-10-8-15(9-11-22)12-18(24)27-3/h4-7,14-15,19H,8-13H2,1-3H3/t19-/m0/s1
InChIKeyYATZDFFKJRMIPM-IBGZPJMESA-N
MW372.47 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate

methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate (PubChem CID 71828292) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate
PubChem CID71828292
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namemethyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C21H28N2O4/c1-14(2)19(23-13-16-6-4-5-7-17(16)20(23)25)21(26)22-10-8-15(9-11-22)12-18(24)27-3/h4-7,14-15,19H,8-13H2,1-3H3/t19-/m0/s1
InChIKeyYATZDFFKJRMIPM-IBGZPJMESA-N
XLogP2.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate (CID 71828292) is methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)CC1.
What is the InChIKey of methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate?
The InChIKey is YATZDFFKJRMIPM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14(2)19(23-13-16-6-4-5-7-17(16)20(23)25)21(26)22-10-8-15(9-11-22)12-18(24)27-3/h4-7,14-15,19H,8-13H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate?
methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate has a molecular weight of 372.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 71828292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).