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

C14H18N2O5 — CID 67586557

IUPAC(E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESO=C(O)/C=C/C(=O)O.c1cncc(OC[C@@H]2CCCN2)c1
InChIInChI=1S/C10H14N2O.C4H4O4/c1-3-9(12-6-1)8-13-10-4-2-5-11-7-10;5-3(6)1-2-4(7)8/h2,4-5,7,9,12H,1,3,6,8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-;/m0./s1
InChIKeyLUWZJIGDNYPNJA-AFIAKLHKSA-N
MW294.31 g/mol
LogP0.92
Rot. Bonds5

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

(E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (PubChem CID 67586557) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
PubChem CID67586557
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESO=C(O)/C=C/C(=O)O.c1cncc(OC[C@@H]2CCCN2)c1
InChIInChI=1S/C10H14N2O.C4H4O4/c1-3-9(12-6-1)8-13-10-4-2-5-11-7-10;5-3(6)1-2-4(7)8/h2,4-5,7,9,12H,1,3,6,8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-;/m0./s1
InChIKeyLUWZJIGDNYPNJA-AFIAKLHKSA-N
XLogP0.92
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 10535320
3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;dihydrochloride
CID 138393569
3-[[(2R)-azetidin-2-yl]methoxy]pyridine;dihydrochloride
CID 18391704
(E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 66629517
2-(phenoxymethyl)pyrrolidine;hydrochloride
CID 67802747
3-(2-piperidin-2-ylethoxy)pyridine;hydrochloride
CID 56830402
benzene;3-pyrrolidin-1-yl-5-(pyrrolidin-2-ylmethoxy)pyridine
CID 143977024
3-fluoro-5-(pyrrolidin-2-ylmethoxy)pyridine
CID 57064323
methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate
CID 162750790
oxalic acid;3-pyrrolidin-2-ylpyridine
CID 45156454
4-oxo-4-pyridin-3-yloxybut-2-enoic acid
CID 57184664
(3R,5S)-5-(pyridin-3-yloxymethyl)pyrrolidin-3-ol;dihydrochloride
CID 67586871

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The IUPAC name of (E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (CID 67586557) is (E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The canonical SMILES for (E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is O=C(O)/C=C/C(=O)O.c1cncc(OC[C@@H]2CCCN2)c1.
What is the InChIKey of (E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The InChIKey is LUWZJIGDNYPNJA-AFIAKLHKSA-N. The full InChI is InChI=1S/C10H14N2O.C4H4O4/c1-3-9(12-6-1)8-13-10-4-2-5-11-7-10;5-3(6)1-2-4(7)8/h2,4-5,7,9,12H,1,3,6,8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
(E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine has a molecular weight of 294.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 67586557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).