(E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid

C11H18N2O3 — CID 94229293

IUPAC(E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCN1CCCCC1
InChIInChI=1S/C11H18N2O3/c14-10(4-5-11(15)16)12-6-9-13-7-2-1-3-8-13/h4-5H,1-3,6-9H2,(H,12,14)(H,15,16)/b5-4+
InChIKeyCWPASSWWTIXTMX-SNAWJCMRSA-N
MW226.28 g/mol
LogP0.23
Rot. Bonds5

About (E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid

(E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid (PubChem CID 94229293) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid
PubChem CID94229293
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCN1CCCCC1
InChIInChI=1S/C11H18N2O3/c14-10(4-5-11(15)16)12-6-9-13-7-2-1-3-8-13/h4-5H,1-3,6-9H2,(H,12,14)(H,15,16)/b5-4+
InChIKeyCWPASSWWTIXTMX-SNAWJCMRSA-N
XLogP0.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.23
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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Related Compounds

4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61241160
(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid
CID 82036763
4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid
CID 157315369
2-hydroxyimino-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride
CID 85039251
5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid
CID 53211701
(E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide
CID 110459707
2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid
CID 100926424
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 123154586
N-[2-(4-methylpiperazin-1-yl)ethyl]but-2-enamide
CID 112724016
N-[2-(azepan-1-yl)ethyl]-4-hydroxybutanamide
CID 79193390
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid (CID 94229293) is (E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)NCCN1CCCCC1.
What is the InChIKey of (E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid?
The InChIKey is CWPASSWWTIXTMX-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H18N2O3/c14-10(4-5-11(15)16)12-6-9-13-7-2-1-3-8-13/h4-5H,1-3,6-9H2,(H,12,14)(H,15,16)/b5-4+.
What are the key properties of (E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid?
(E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid is sourced from PubChem (CID 94229293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).