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

C10H15NO4 — CID 43578331

IUPAC(E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCCC1CO
InChIInChI=1S/C10H15NO4/c12-7-8-3-1-2-6-11(8)9(13)4-5-10(14)15/h4-5,8,12H,1-3,6-7H2,(H,14,15)/b5-4+
InChIKeyQMNNUGISPBUSCB-SNAWJCMRSA-N
MW213.23 g/mol
LogP0.00
Rot. Bonds3

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

(E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 43578331) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID43578331
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCCC1CO
InChIInChI=1S/C10H15NO4/c12-7-8-3-1-2-6-11(8)9(13)4-5-10(14)15/h4-5,8,12H,1-3,6-7H2,(H,14,15)/b5-4+
InChIKeyQMNNUGISPBUSCB-SNAWJCMRSA-N
XLogP0.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.00
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-(Hydroxymethyl)piperidin-1-yl]but-2-enoic acid
CID 57251042
(E)-4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid
CID 62344328
(E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 16791895
1-[2-(Hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 17805899
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 43421728
(E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid
CID 43578349
(E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
CID 54874965
(E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
CID 54876420
4-[2-(2-Hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 57368681
4-[2-(Hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 61408780
4-[(3S)-3-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid
CID 74882680
4-[2-(Hydroxymethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991819

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 43578331) is (E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCCCC1CO.
What is the InChIKey of (E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is QMNNUGISPBUSCB-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H15NO4/c12-7-8-3-1-2-6-11(8)9(13)4-5-10(14)15/h4-5,8,12H,1-3,6-7H2,(H,14,15)/b5-4+.
What are the key properties of (E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43578331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).