ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

C16H19NO4 — CID 122178477

IUPACethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCCOC(=O)[C@H]([C@@H](C)CC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO4/c1-4-10(3)13(16(20)21-5-2)17-14(18)11-8-6-7-9-12(11)15(17)19/h6-10,13H,4-5H2,1-3H3/t10-,13-/m0/s1
InChIKeyFGZPGPDOEBZZEU-GWCFXTLKSA-N
MW289.33 g/mol
LogP2.26
Rot. Bonds5

About ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (PubChem CID 122178477) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
PubChem CID122178477
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCCOC(=O)[C@H]([C@@H](C)CC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO4/c1-4-10(3)13(16(20)21-5-2)17-14(18)11-8-6-7-9-12(11)15(17)19/h6-10,13H,4-5H2,1-3H3/t10-,13-/m0/s1
InChIKeyFGZPGPDOEBZZEU-GWCFXTLKSA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.26
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

N-phthaloyl-L-glutamic acid
CID 160453
Isopropylphthalimide
CID 67535
N-Phthaloylglycine
CID 20825
2-Phthalimidobutyrolactone
CID 2783926
2-Phthalimidopropionic acid
CID 86884
N-Phthaloyl-DL-phenylalanine
CID 227754
N-Phthaloyl-DL-glutamic acid
CID 92225
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
Phthalimidoperoxycaproic acid
CID 9860421
Phthalimide, N-((morpholinocarbonyl)methyl)-
CID 95006
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 78185
1H-Isoindole-1,3(2H)-dione, 2-(1-methylpropyl)-
CID 95380

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The IUPAC name of ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (CID 122178477) is ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.
What is the SMILES notation for ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The canonical SMILES for ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is CCOC(=O)[C@H]([C@@H](C)CC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The InChIKey is FGZPGPDOEBZZEU-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-10(3)13(16(20)21-5-2)17-14(18)11-8-6-7-9-12(11)15(17)19/h6-10,13H,4-5H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate has a molecular weight of 289.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is sourced from PubChem (CID 122178477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).