(E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid

C11H20N2O2 — CID 103250636

IUPAC(E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCN1CCCC1
InChIInChI=1S/C11H20N2O2/c14-11(15)5-3-6-12-7-4-10-13-8-1-2-9-13/h3,5,12H,1-2,4,6-10H2,(H,14,15)/b5-3+
InChIKeyZFPCVDHXVBWIOX-HWKANZROSA-N
MW212.29 g/mol
LogP0.70
Rot. Bonds7

About (E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid

(E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid (PubChem CID 103250636) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid
PubChem CID103250636
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCN1CCCC1
InChIInChI=1S/C11H20N2O2/c14-11(15)5-3-6-12-7-4-10-13-8-1-2-9-13/h3,5,12H,1-2,4,6-10H2,(H,14,15)/b5-3+
InChIKeyZFPCVDHXVBWIOX-HWKANZROSA-N
XLogP0.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid
CID 82036763
N-(3-phenylprop-2-enyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 76950960
4-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 142273923
(E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid
CID 103263443
ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 80547527
3-pyrrolidin-1-ylpropylcarbamic acid
CID 67998404
3-(4-pyrrolidin-1-ylbutylamino)propanoic acid
CID 82316559
ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate
CID 80548151
3-(3-pyrrolidin-1-ylpropylamino)propanamide
CID 60669793
2-(3-pyrrolidin-1-ylpropylamino)ethylurea
CID 83114078
4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61241160
(E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid
CID 94229293

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid (CID 103250636) is (E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid is O=C(O)/C=C/CNCCCN1CCCC1.
What is the InChIKey of (E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid?
The InChIKey is ZFPCVDHXVBWIOX-HWKANZROSA-N. The full InChI is InChI=1S/C11H20N2O2/c14-11(15)5-3-6-12-7-4-10-13-8-1-2-9-13/h3,5,12H,1-2,4,6-10H2,(H,14,15)/b5-3+.
What are the key properties of (E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid?
(E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid is sourced from PubChem (CID 103250636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).