(Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

C12H18N2O4 — CID 55167724

IUPAC(Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C12H18N2O4/c1-7(8(2)12(17)18)11(16)14-5-3-9(4-6-14)10(13)15/h9H,3-6H2,1-2H3,(H2,13,15)(H,17,18)/b8-7-
InChIKeyCMLFKCDRFXGXRS-FPLPWBNLSA-N
MW254.29 g/mol
LogP0.13
Rot. Bonds3

About (Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55167724) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55167724
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C12H18N2O4/c1-7(8(2)12(17)18)11(16)14-5-3-9(4-6-14)10(13)15/h9H,3-6H2,1-2H3,(H2,13,15)(H,17,18)/b8-7-
InChIKeyCMLFKCDRFXGXRS-FPLPWBNLSA-N
XLogP0.13
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.13
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55167724) is (Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of (Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is CMLFKCDRFXGXRS-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7(8(2)12(17)18)11(16)14-5-3-9(4-6-14)10(13)15/h9H,3-6H2,1-2H3,(H2,13,15)(H,17,18)/b8-7-.
What are the key properties of (Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55167724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).