4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

C11H18N2O3 — CID 76992048

IUPAC4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCC(CN)C1
InChIInChI=1S/C11H18N2O3/c1-7(8(2)11(15)16)10(14)13-4-3-9(5-12)6-13/h9H,3-6,12H2,1-2H3,(H,15,16)
InChIKeyGLPNZBZQWDLPJY-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.21
Rot. Bonds3

About 4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992048) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992048
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCC(CN)C1
InChIInChI=1S/C11H18N2O3/c1-7(8(2)11(15)16)10(14)13-4-3-9(5-12)6-13/h9H,3-6,12H2,1-2H3,(H,15,16)
InChIKeyGLPNZBZQWDLPJY-UHFFFAOYSA-N
XLogP0.21
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.21
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 4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992048) is 4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCC(CN)C1.
What is the InChIKey of 4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is GLPNZBZQWDLPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7(8(2)11(15)16)10(14)13-4-3-9(5-12)6-13/h9H,3-6,12H2,1-2H3,(H,15,16).
What are the key properties of 4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).