(E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid

C12H17NO5 — CID 54916734

IUPAC(E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCOC(=O)CC1CCCCN1C(=O)/C=C/C(=O)O
InChIInChI=1S/C12H17NO5/c1-18-12(17)8-9-4-2-3-7-13(9)10(14)5-6-11(15)16/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)/b6-5+
InChIKeyBSRXLKQGCKOTNW-AATRIKPKSA-N
MW255.27 g/mol
LogP0.57
Rot. Bonds4

About (E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 54916734) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID54916734
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCOC(=O)CC1CCCCN1C(=O)/C=C/C(=O)O
InChIInChI=1S/C12H17NO5/c1-18-12(17)8-9-4-2-3-7-13(9)10(14)5-6-11(15)16/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)/b6-5+
InChIKeyBSRXLKQGCKOTNW-AATRIKPKSA-N
XLogP0.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 54916734) is (E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is COC(=O)CC1CCCCN1C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is BSRXLKQGCKOTNW-AATRIKPKSA-N. The full InChI is InChI=1S/C12H17NO5/c1-18-12(17)8-9-4-2-3-7-13(9)10(14)5-6-11(15)16/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)/b6-5+.
What are the key properties of (E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54916734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).