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

C15H20N2O5 — CID 66629517

IUPAC(E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
SMILESCN1CCC[C@H]1COc1cccnc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H16N2O.C4H4O4/c1-13-7-3-4-10(13)9-14-11-5-2-6-12-8-11;5-3(6)1-2-4(7)8/h2,5-6,8,10H,3-4,7,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-;/m0./s1
InChIKeyHINROBBHECKORZ-PBBCPHEYSA-N
MW308.33 g/mol
LogP1.27
Rot. Bonds5

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

(E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine (PubChem CID 66629517) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
PubChem CID66629517
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
SMILESCN1CCC[C@H]1COc1cccnc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H16N2O.C4H4O4/c1-13-7-3-4-10(13)9-14-11-5-2-6-12-8-11;5-3(6)1-2-4(7)8/h2,5-6,8,10H,3-4,7,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-;/m0./s1
InChIKeyHINROBBHECKORZ-PBBCPHEYSA-N
XLogP1.27
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783487
(E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 67586557
2-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 54335638
acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine
CID 91515724
3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[(E)-2-phenylethenyl]pyridine;dihydrochloride
CID 22872690
5-[(1-methylpyrrolidin-2-yl)methoxy]pyridin-3-ol
CID 122208649
N-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]acetamide
CID 54479195
3-methoxypyridine;N-[(1-methylpyrrolidin-2-yl)methyl]acetamide
CID 54177761
3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde
CID 117051893
4-[(1-methylpiperidin-2-yl)methoxy]pyridine-3-carboxylic acid
CID 81225049
3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(2-phenylethynyl)pyridine
CID 18458929
benzyl 2-(pyridin-3-yloxymethyl)piperidine-1-carboxylate
CID 147274685

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine?
The IUPAC name of (E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine (CID 66629517) is (E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine?
The canonical SMILES for (E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine is CN1CCC[C@H]1COc1cccnc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine?
The InChIKey is HINROBBHECKORZ-PBBCPHEYSA-N. The full InChI is InChI=1S/C11H16N2O.C4H4O4/c1-13-7-3-4-10(13)9-14-11-5-2-6-12-8-11;5-3(6)1-2-4(7)8/h2,5-6,8,10H,3-4,7,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine?
(E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine has a molecular weight of 308.33 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 66629517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).