(E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid

C11H17NO5 — CID 82695812

IUPAC(E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(OCCO)CC1
InChIInChI=1S/C11H17NO5/c13-7-8-17-9-3-5-12(6-4-9)10(14)1-2-11(15)16/h1-2,9,13H,3-8H2,(H,15,16)/b2-1+
InChIKeyCPMDNSONTFUZAK-OWOJBTEDSA-N
MW243.26 g/mol
LogP-0.37
Rot. Bonds5

About (E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 82695812) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID82695812
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(OCCO)CC1
InChIInChI=1S/C11H17NO5/c13-7-8-17-9-3-5-12(6-4-9)10(14)1-2-11(15)16/h1-2,9,13H,3-8H2,(H,15,16)/b2-1+
InChIKeyCPMDNSONTFUZAK-OWOJBTEDSA-N
XLogP-0.37
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one
CID 113341478
[4-(2-hydroxyethoxy)piperidin-1-yl]-(4-methylpiperidin-1-yl)methanone
CID 82691361
4-hydroxy-1-[4-(2-hydroxyethoxy)piperidin-1-yl]butan-1-one
CID 82693325
methyl 2-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-oxoacetate
CID 112617528
(E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 60951820
(2S)-2-amino-1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 82696226
2-[[[4-(2-hydroxyethoxy)piperidine-1-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 82015397
3-[[4-(2-hydroxyethoxy)piperidine-1-carbonyl]amino]butanoic acid
CID 82691194
[4-(2-hydroxyethoxy)piperidin-1-yl]-(3-methylpyrrolidin-3-yl)methanone
CID 82696089
1-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile
CID 82695487
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-(methylamino)propan-1-one
CID 82696316
4-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-methylbut-2-enoic acid
CID 82690958

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 82695812) is (E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCC(OCCO)CC1.
What is the InChIKey of (E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is CPMDNSONTFUZAK-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H17NO5/c13-7-8-17-9-3-5-12(6-4-9)10(14)1-2-11(15)16/h1-2,9,13H,3-8H2,(H,15,16)/b2-1+.
What are the key properties of (E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 243.26 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82695812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).