4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate

C16H18N2O4 — CID 70417660

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O4/c1-11(17)10-14(19)22-9-5-4-8-18-15(20)12-6-2-3-7-13(12)16(18)21/h2-3,6-7,10H,4-5,8-9,17H2,1H3
InChIKeyIJWPIPGDTJAEPV-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.47
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate

4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate (PubChem CID 70417660) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate
PubChem CID70417660
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O4/c1-11(17)10-14(19)22-9-5-4-8-18-15(20)12-6-2-3-7-13(12)16(18)21/h2-3,6-7,10H,4-5,8-9,17H2,1H3
InChIKeyIJWPIPGDTJAEPV-UHFFFAOYSA-N
XLogP1.47
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate
CID 70418565
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16580580
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
propyl (Z)-3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 70592110
propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 70592111
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4885400
3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate
CID 32561901
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate (CID 70417660) is 4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate is CC(N)=CC(=O)OCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate?
The InChIKey is IJWPIPGDTJAEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(17)10-14(19)22-9-5-4-8-18-15(20)12-6-2-3-7-13(12)16(18)21/h2-3,6-7,10H,4-5,8-9,17H2,1H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate?
4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate has a molecular weight of 302.33 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate is sourced from PubChem (CID 70417660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).