(Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid

C12H20N2O3 — CID 55169448

IUPAC(Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NCCN1CCCC1
InChIInChI=1S/C12H20N2O3/c1-9(10(2)12(16)17)11(15)13-5-8-14-6-3-4-7-14/h3-8H2,1-2H3,(H,13,15)(H,16,17)/b10-9-
InChIKeyIGWJVPNMUDOVJY-KTKRTIGZSA-N
MW240.30 g/mol
LogP0.62
Rot. Bonds5

About (Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid

(Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid (PubChem CID 55169448) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid
PubChem CID55169448
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NCCN1CCCC1
InChIInChI=1S/C12H20N2O3/c1-9(10(2)12(16)17)11(15)13-5-8-14-6-3-4-7-14/h3-8H2,1-2H3,(H,13,15)(H,16,17)/b10-9-
InChIKeyIGWJVPNMUDOVJY-KTKRTIGZSA-N
XLogP0.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid?
The IUPAC name of (Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid (CID 55169448) is (Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid?
The canonical SMILES for (Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)NCCN1CCCC1.
What is the InChIKey of (Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid?
The InChIKey is IGWJVPNMUDOVJY-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-9(10(2)12(16)17)11(15)13-5-8-14-6-3-4-7-14/h3-8H2,1-2H3,(H,13,15)(H,16,17)/b10-9-.
What are the key properties of (Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid?
(Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid is sourced from PubChem (CID 55169448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).