(E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol

C12H17NO5 — CID 6477708

IUPAC(E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol
SMILESC#CCN1CCCC(O)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C8H13NO.C4H4O4/c1-2-5-9-6-3-4-8(10)7-9;5-3(6)1-2-4(7)8/h1,8,10H,3-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNIXRJFZLWWYQSG-WLHGVMLRSA-N
MW255.27 g/mol
LogP-0.21
Rot. Bonds3

About (E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol

(E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol (PubChem CID 6477708) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol
PubChem CID6477708
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol
SMILESC#CCN1CCCC(O)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C8H13NO.C4H4O4/c1-2-5-9-6-3-4-8(10)7-9;5-3(6)1-2-4(7)8/h1,8,10H,3-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNIXRJFZLWWYQSG-WLHGVMLRSA-N
XLogP-0.21
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol?
The IUPAC name of (E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol (CID 6477708) is (E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol?
The canonical SMILES for (E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol is C#CCN1CCCC(O)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol?
The InChIKey is NIXRJFZLWWYQSG-WLHGVMLRSA-N. The full InChI is InChI=1S/C8H13NO.C4H4O4/c1-2-5-9-6-3-4-8(10)7-9;5-3(6)1-2-4(7)8/h1,8,10H,3-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol?
(E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol has a molecular weight of 255.27 g/mol, XLogP of -0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol is sourced from PubChem (CID 6477708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).