(E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

C16H18N2O4 — CID 71458157

IUPAC(E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
SMILESC#Cc1cncc([C@@H]2CCCN2C)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H14N2.C4H4O4/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2;5-3(6)1-2-4(7)8/h1,7-9,12H,4-6H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1
InChIKeyBCPPKHPWLRPWBJ-GYDOPSIJSA-N
MW302.33 g/mol
LogP1.54
Rot. Bonds3

About (E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

(E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine (PubChem CID 71458157) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
PubChem CID71458157
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
SMILESC#Cc1cncc([C@@H]2CCCN2C)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H14N2.C4H4O4/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2;5-3(6)1-2-4(7)8/h1,7-9,12H,4-6H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1
InChIKeyBCPPKHPWLRPWBJ-GYDOPSIJSA-N
XLogP1.54
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
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;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The IUPAC name of (E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine (CID 71458157) is (E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for (E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The canonical SMILES for (E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine is C#Cc1cncc([C@@H]2CCCN2C)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The InChIKey is BCPPKHPWLRPWBJ-GYDOPSIJSA-N. The full InChI is InChI=1S/C12H14N2.C4H4O4/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2;5-3(6)1-2-4(7)8/h1,7-9,12H,4-6H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
(E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine has a molecular weight of 302.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 71458157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).