(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid

C12H20N2O3 — CID 115177299

IUPAC(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCN1CCCC(CCNC(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-14-8-2-3-10(9-14)6-7-13-11(15)4-5-12(16)17/h4-5,10H,2-3,6-9H2,1H3,(H,13,15)(H,16,17)/b5-4+
InChIKeySPSPPMDLVJZDEO-SNAWJCMRSA-N
MW240.30 g/mol
LogP0.48
Rot. Bonds5

About (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 115177299) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID115177299
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCN1CCCC(CCNC(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-14-8-2-3-10(9-14)6-7-13-11(15)4-5-12(16)17/h4-5,10H,2-3,6-9H2,1H3,(H,13,15)(H,16,17)/b5-4+
InChIKeySPSPPMDLVJZDEO-SNAWJCMRSA-N
XLogP0.48
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 ≤ 50.48
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

2-(1-methylpiperidin-3-yl)ethylurea
CID 115168583
2-amino-2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
CID 115152765
3-amino-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
CID 115153050
ethyl 2-[2-(1-methylpiperidin-3-yl)ethylamino]-2-oxoacetate
CID 115142076
N-[2-(1-methylpiperidin-3-yl)ethyl]-2-propan-2-ylsulfanylacetamide
CID 56714335
N-[2-[(3S)-1-methylpiperidin-3-yl]ethyl]-2-propan-2-ylsulfanylacetamide
CID 95207648
N-[2-(1-methylpiperidin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 115159602
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
2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614
3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid
CID 115220443
(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid
CID 82036763

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid (CID 115177299) is (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid is CN1CCCC(CCNC(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is SPSPPMDLVJZDEO-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-14-8-2-3-10(9-14)6-7-13-11(15)4-5-12(16)17/h4-5,10H,2-3,6-9H2,1H3,(H,13,15)(H,16,17)/b5-4+.
What are the key properties of (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).