tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide

C19H30N2O5 — CID 142407931

IUPACtert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide
SMILESCC.CCC(=O)OC(C)(C)C.NC(=O)CN1Cc2c(O)cccc2C1=O
InChIInChI=1S/C10H10N2O3.C7H14O2.C2H6/c11-9(14)5-12-4-7-6(10(12)15)2-1-3-8(7)13;1-5-6(8)9-7(2,3)4;1-2/h1-3,13H,4-5H2,(H2,11,14);5H2,1-4H3;1-2H3
InChIKeyRFTPDMFIMDETBJ-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide

tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide (PubChem CID 142407931) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide.

Molecular Properties

Compound Nametert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide
PubChem CID142407931
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Nametert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide
SMILESCC.CCC(=O)OC(C)(C)C.NC(=O)CN1Cc2c(O)cccc2C1=O
InChIInChI=1S/C10H10N2O3.C7H14O2.C2H6/c11-9(14)5-12-4-7-6(10(12)15)2-1-3-8(7)13;1-5-6(8)9-7(2,3)4;1-2/h1-3,13H,4-5H2,(H2,11,14);5H2,1-4H3;1-2H3
InChIKeyRFTPDMFIMDETBJ-UHFFFAOYSA-N
XLogP2.60
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 145070446
2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid
CID 145070176
methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate
CID 67336546
tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 164592171
2-ethyl-5-hydroxy-3,4-dihydroisoquinolin-1-one
CID 71778155
tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 86593478
tert-butyl 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoate
CID 171481123
tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate
CID 171481158
tert-butyl 5-amino-4-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 153367630
tert-butyl 2-(2,3-dioxoindol-1-yl)acetate
CID 23517202
2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid
CID 115040649
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate
CID 134579368

Frequently Asked Questions

What is the IUPAC name of tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide?
The IUPAC name of tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide (CID 142407931) is tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide.
What is the SMILES notation for tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide?
The canonical SMILES for tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide is CC.CCC(=O)OC(C)(C)C.NC(=O)CN1Cc2c(O)cccc2C1=O.
What is the InChIKey of tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide?
The InChIKey is RFTPDMFIMDETBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3.C7H14O2.C2H6/c11-9(14)5-12-4-7-6(10(12)15)2-1-3-8(7)13;1-5-6(8)9-7(2,3)4;1-2/h1-3,13H,4-5H2,(H2,11,14);5H2,1-4H3;1-2H3.
What are the key properties of tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide?
tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide has a molecular weight of 366.46 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide is sourced from PubChem (CID 142407931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).