(Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid

C16H24N2O5 — CID 20788725

IUPAC(Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCOC(=O)C1CCN(C2CCN(C(=O)/C=C\C(=O)O)CC2)CC1
InChIInChI=1S/C16H24N2O5/c1-23-16(22)12-4-8-17(9-5-12)13-6-10-18(11-7-13)14(19)2-3-15(20)21/h2-3,12-13H,4-11H2,1H3,(H,20,21)/b3-2-
InChIKeyYGGJJMIILZWUOX-IHWYPQMZSA-N
MW324.38 g/mol
LogP0.50
Rot. Bonds4

About (Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid

(Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 20788725) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is (Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID20788725
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name(Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCOC(=O)C1CCN(C2CCN(C(=O)/C=C\C(=O)O)CC2)CC1
InChIInChI=1S/C16H24N2O5/c1-23-16(22)12-4-8-17(9-5-12)13-6-10-18(11-7-13)14(19)2-3-15(20)21/h2-3,12-13H,4-11H2,1H3,(H,20,21)/b3-2-
InChIKeyYGGJJMIILZWUOX-IHWYPQMZSA-N
XLogP0.50
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 20788725) is (Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid is COC(=O)C1CCN(C2CCN(C(=O)/C=C\C(=O)O)CC2)CC1.
What is the InChIKey of (Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is YGGJJMIILZWUOX-IHWYPQMZSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-23-16(22)12-4-8-17(9-5-12)13-6-10-18(11-7-13)14(19)2-3-15(20)21/h2-3,12-13H,4-11H2,1H3,(H,20,21)/b3-2-.
What are the key properties of (Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 324.38 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 20788725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).