(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid

C12H20N2O3 — CID 82036763

IUPAC(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCCCN1CCCC1
InChIInChI=1S/C12H20N2O3/c15-11(5-6-12(16)17)13-7-1-2-8-14-9-3-4-10-14/h5-6H,1-4,7-10H2,(H,13,15)(H,16,17)/b6-5-
InChIKeyDYXAVTWUIBRGIJ-WAYWQWQTSA-N
MW240.30 g/mol
LogP0.62
Rot. Bonds7

About (Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid

(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid (PubChem CID 82036763) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid
PubChem CID82036763
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCCCN1CCCC1
InChIInChI=1S/C12H20N2O3/c15-11(5-6-12(16)17)13-7-1-2-8-14-9-3-4-10-14/h5-6H,1-4,7-10H2,(H,13,15)(H,16,17)/b6-5-
InChIKeyDYXAVTWUIBRGIJ-WAYWQWQTSA-N
XLogP0.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
(E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide
CID 110459707
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
3-pyrrolidin-1-ylpropylcarbamic acid
CID 67998404
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
(E)-3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)prop-2-enamide
CID 110440064
5-oxo-5-(3-piperidin-1-ylpropylamino)pentanoic acid
CID 43579827
(E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid
CID 103250636
7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid (CID 82036763) is (Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid is O=C(O)/C=C\C(=O)NCCCCN1CCCC1.
What is the InChIKey of (Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid?
The InChIKey is DYXAVTWUIBRGIJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H20N2O3/c15-11(5-6-12(16)17)13-7-1-2-8-14-9-3-4-10-14/h5-6H,1-4,7-10H2,(H,13,15)(H,16,17)/b6-5-.
What are the key properties of (Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid?
(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid is sourced from PubChem (CID 82036763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).