(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid

C11H17NO4 — CID 129495886

IUPAC(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESC[C@H](O)[C@H]1CCCN(C(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-8(13)9-3-2-6-12(7-9)10(14)4-5-11(15)16/h4-5,8-9,13H,2-3,6-7H2,1H3,(H,15,16)/b5-4+/t8-,9-/m0/s1
InChIKeyICGBILRLPJWETC-HXQNXIEXSA-N
MW227.26 g/mol
LogP0.25
Rot. Bonds3

About (E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 129495886) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID129495886
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESC[C@H](O)[C@H]1CCCN(C(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-8(13)9-3-2-6-12(7-9)10(14)4-5-11(15)16/h4-5,8-9,13H,2-3,6-7H2,1H3,(H,15,16)/b5-4+/t8-,9-/m0/s1
InChIKeyICGBILRLPJWETC-HXQNXIEXSA-N
XLogP0.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.25
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

(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one
CID 121486095
(E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129494795
2-chloro-1-[(3R)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]ethanone
CID 129497014
(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129414306
3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid
CID 81046628
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
1-[(3R)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 129496090
1-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 129496088
3-amino-1-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129497497
3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid
CID 112746837
3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile
CID 129494785
3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one
CID 71912271

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid (CID 129495886) is (E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid is C[C@H](O)[C@H]1CCCN(C(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is ICGBILRLPJWETC-HXQNXIEXSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(13)9-3-2-6-12(7-9)10(14)4-5-11(15)16/h4-5,8-9,13H,2-3,6-7H2,1H3,(H,15,16)/b5-4+/t8-,9-/m0/s1.
What are the key properties of (E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 129495886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).