4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid

C11H17NO3 — CID 3632735

IUPAC4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid
SMILESCC1CC(C)CN(C(=O)C=CC(=O)O)C1
InChIInChI=1S/C11H17NO3/c1-8-5-9(2)7-12(6-8)10(13)3-4-11(14)15/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)
InChIKeyMZUQKSZREYULJK-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.13
Rot. Bonds2

About 4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid

4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 3632735) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid
PubChem CID3632735
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid
SMILESCC1CC(C)CN(C(=O)C=CC(=O)O)C1
InChIInChI=1S/C11H17NO3/c1-8-5-9(2)7-12(6-8)10(13)3-4-11(14)15/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)
InChIKeyMZUQKSZREYULJK-UHFFFAOYSA-N
XLogP1.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid
CID 121202210
(Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 131240646
(Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid
CID 131247464
(E)-4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129370986
(E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129494693
1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one
CID 57005332
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pentane-1,5-dione
CID 896367
(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 7303051
(Z)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 99115950
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6011595
(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129495886

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid (CID 3632735) is 4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid is CC1CC(C)CN(C(=O)C=CC(=O)O)C1.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is MZUQKSZREYULJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8-5-9(2)7-12(6-8)10(13)3-4-11(14)15/h3-4,8-9H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid?
4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 3632735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).