(E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid

C11H17N3O4 — CID 55223996

IUPAC(E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid
SMILESCN(C)C1CCN(C(=O)NC(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H17N3O4/c1-13(2)8-5-6-14(7-8)11(18)12-9(15)3-4-10(16)17/h3-4,8H,5-7H2,1-2H3,(H,16,17)(H,12,15,18)/b4-3+
InChIKeyQIJGFCXTNXTLKI-ONEGZZNKSA-N
MW255.27 g/mol
LogP-0.50
Rot. Bonds3

About (E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid (PubChem CID 55223996) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid
PubChem CID55223996
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid
SMILESCN(C)C1CCN(C(=O)NC(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H17N3O4/c1-13(2)8-5-6-14(7-8)11(18)12-9(15)3-4-10(16)17/h3-4,8H,5-7H2,1-2H3,(H,16,17)(H,12,15,18)/b4-3+
InChIKeyQIJGFCXTNXTLKI-ONEGZZNKSA-N
XLogP-0.50
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid (CID 55223996) is (E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid is CN(C)C1CCN(C(=O)NC(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is QIJGFCXTNXTLKI-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-13(2)8-5-6-14(7-8)11(18)12-9(15)3-4-10(16)17/h3-4,8H,5-7H2,1-2H3,(H,16,17)(H,12,15,18)/b4-3+.
What are the key properties of (E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 255.27 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 55223996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).