(Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid

C11H17NO3 — CID 114501182

IUPAC(Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid
SMILESC/C(=C/CN1CCC(=O)C(C)C1)C(=O)O
InChIInChI=1S/C11H17NO3/c1-8(11(14)15)3-5-12-6-4-10(13)9(2)7-12/h3,9H,4-7H2,1-2H3,(H,14,15)/b8-3-
InChIKeyYIFQOLIUFNZGNF-BAQGIRSFSA-N
MW211.26 g/mol
LogP0.93
Rot. Bonds3

About (Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid

(Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid (PubChem CID 114501182) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid
PubChem CID114501182
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid
SMILESC/C(=C/CN1CCC(=O)C(C)C1)C(=O)O
InChIInChI=1S/C11H17NO3/c1-8(11(14)15)3-5-12-6-4-10(13)9(2)7-12/h3,9H,4-7H2,1-2H3,(H,14,15)/b8-3-
InChIKeyYIFQOLIUFNZGNF-BAQGIRSFSA-N
XLogP0.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
CID 77074835
(E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid
CID 131426699
4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid
CID 114500404
N-methyl-4-(3-methyl-4-oxopiperidin-1-yl)butanamide
CID 114500379
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid
CID 77076186
2-amino-3-(3-methyl-4-oxopiperidin-1-yl)propanamide
CID 114501145
1-benzyl-3-methylpiperidin-4-one
CID 560965
1-(2,3-dihydroxypropyl)-3-methylpiperidin-4-one
CID 114500290
1-[3-(4-chlorophenyl)prop-2-enyl]-3-methylpiperidin-4-one
CID 68799670
4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid
CID 79180990
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid
CID 77074623
1-[(1-hydroxycyclopentyl)methyl]-3-methylpiperidin-4-one
CID 114500345

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid (CID 114501182) is (Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid is C/C(=C/CN1CCC(=O)C(C)C1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid?
The InChIKey is YIFQOLIUFNZGNF-BAQGIRSFSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(11(14)15)3-5-12-6-4-10(13)9(2)7-12/h3,9H,4-7H2,1-2H3,(H,14,15)/b8-3-.
What are the key properties of (Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid?
(Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid has a molecular weight of 211.26 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 114501182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).