ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate

C10H14N2O4 — CID 98501114

IUPACethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)N)[C@H]1CC(=O)NC1=O
InChIInChI=1S/C10H14N2O4/c1-3-16-10(15)8(5(2)11)6-4-7(13)12-9(6)14/h6H,3-4,11H2,1-2H3,(H,12,13,14)/b8-5-/t6-/m1/s1
InChIKeyQRIKHIZFBIVKFV-ZQOTZMJXSA-N
MW226.23 g/mol
LogP-0.56
Rot. Bonds3

About ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate

ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate (PubChem CID 98501114) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate
PubChem CID98501114
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Nameethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)N)[C@H]1CC(=O)NC1=O
InChIInChI=1S/C10H14N2O4/c1-3-16-10(15)8(5(2)11)6-4-7(13)12-9(6)14/h6H,3-4,11H2,1-2H3,(H,12,13,14)/b8-5-/t6-/m1/s1
InChIKeyQRIKHIZFBIVKFV-ZQOTZMJXSA-N
XLogP-0.56
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.56
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate (CID 98501114) is ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate is CCOC(=O)/C(=C(/C)N)[C@H]1CC(=O)NC1=O.
What is the InChIKey of ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate?
The InChIKey is QRIKHIZFBIVKFV-ZQOTZMJXSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-16-10(15)8(5(2)11)6-4-7(13)12-9(6)14/h6H,3-4,11H2,1-2H3,(H,12,13,14)/b8-5-/t6-/m1/s1.
What are the key properties of ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate?
ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate has a molecular weight of 226.23 g/mol, XLogP of -0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate is sourced from PubChem (CID 98501114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).