benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate

C15H16N2O4 — CID 67343111

IUPACbenzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate
SMILESCC(=CC(=O)OCc1ccccc1)NC1CC(=O)NC1=O
InChIInChI=1S/C15H16N2O4/c1-10(16-12-8-13(18)17-15(12)20)7-14(19)21-9-11-5-3-2-4-6-11/h2-7,12,16H,8-9H2,1H3,(H,17,18,20)
InChIKeyXTHWOOPYYVAFCI-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.64
Rot. Bonds5

About benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate

benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate (PubChem CID 67343111) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate.

Molecular Properties

Compound Namebenzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate
PubChem CID67343111
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namebenzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate
SMILESCC(=CC(=O)OCc1ccccc1)NC1CC(=O)NC1=O
InChIInChI=1S/C15H16N2O4/c1-10(16-12-8-13(18)17-15(12)20)7-14(19)21-9-11-5-3-2-4-6-11/h2-7,12,16H,8-9H2,1H3,(H,17,18,20)
InChIKeyXTHWOOPYYVAFCI-UHFFFAOYSA-N
XLogP0.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
CID 118564381
benzyl (E)-3-chlorobut-2-enoate
CID 122382753
benzyl 3-methylpent-2-enoate
CID 123956810
[2,6-dioxo-5-(phenylmethoxycarbonylamino)piperidin-3-yl] acetate
CID 12047333
1-(2,5-dioxopyrrolidin-3-yl)-3-phenylurea
CID 110462621
benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
CID 70610366
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986
benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate
CID 132991970
benzyl (Z)-3-methylhex-2-enoate
CID 70913507
(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164
3-(1-phenylpropan-2-ylamino)pyrrolidine-2,5-dione
CID 63011087

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate?
The IUPAC name of benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate (CID 67343111) is benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate.
What is the SMILES notation for benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate?
The canonical SMILES for benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate is CC(=CC(=O)OCc1ccccc1)NC1CC(=O)NC1=O.
What is the InChIKey of benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate?
The InChIKey is XTHWOOPYYVAFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10(16-12-8-13(18)17-15(12)20)7-14(19)21-9-11-5-3-2-4-6-11/h2-7,12,16H,8-9H2,1H3,(H,17,18,20).
What are the key properties of benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate?
benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate has a molecular weight of 288.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate is sourced from PubChem (CID 67343111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).