(Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate

C15H19NO7 — CID 5384044

IUPAC(Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate
SMILESCN1CCC(OC(=O)c2ccco2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H15NO3.C4H4O4/c1-12-6-4-9(5-7-12)15-11(13)10-3-2-8-14-10;5-3(6)1-2-4(7)8/h2-3,8-9H,4-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLCTASXWAQQNPQU-BTJKTKAUSA-N
MW325.32 g/mol
LogP1.24
Rot. Bonds4

About (Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate

(Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate (PubChem CID 5384044) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate
PubChem CID5384044
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name(Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate
SMILESCN1CCC(OC(=O)c2ccco2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H15NO3.C4H4O4/c1-12-6-4-9(5-7-12)15-11(13)10-3-2-8-14-10;5-3(6)1-2-4(7)8/h2-3,8-9H,4-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLCTASXWAQQNPQU-BTJKTKAUSA-N
XLogP1.24
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate?
The IUPAC name of (Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate (CID 5384044) is (Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate.
What is the SMILES notation for (Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate?
The canonical SMILES for (Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate is CN1CCC(OC(=O)c2ccco2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate?
The InChIKey is LCTASXWAQQNPQU-BTJKTKAUSA-N. The full InChI is InChI=1S/C11H15NO3.C4H4O4/c1-12-6-4-9(5-7-12)15-11(13)10-3-2-8-14-10;5-3(6)1-2-4(7)8/h2-3,8-9H,4-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate?
(Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate has a molecular weight of 325.32 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) furan-2-carboxylate is sourced from PubChem (CID 5384044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).