but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine

C11H19NO5 — CID 71419746

IUPACbut-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine
SMILESCOCCN1CCCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C7H15NO.C4H4O4/c1-9-7-6-8-4-2-3-5-8;5-3(6)1-2-4(7)8/h2-7H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyMWKXOWHHUKTELZ-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.44
Rot. Bonds5

About but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine

but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine (PubChem CID 71419746) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine
PubChem CID71419746
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Namebut-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine
SMILESCOCCN1CCCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C7H15NO.C4H4O4/c1-9-7-6-8-4-2-3-5-8;5-3(6)1-2-4(7)8/h2-7H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyMWKXOWHHUKTELZ-UHFFFAOYSA-N
XLogP0.44
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)azocane
CID 47014834
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
2-piperidin-1-ylethyl (Z)-3-methoxyprop-2-enoate
CID 149063981
(3S)-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 27440266
ethane;1-(2-methoxyethyl)pyrrolidine;1-(3-methoxypropyl)pyrrolidine
CID 143723108
3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
CID 62229918
2-methoxyacetic acid;1-(3-methoxypropyl)piperidine
CID 174749833
1-[1-(2-methoxyethyl)piperidin-3-yl]ethanone
CID 63845115
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86931018
(E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 174201618
2-[4-(2-methoxyethyl)piperazin-1-yl]propanoic acid
CID 62309673
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
CID 61327126

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine?
The IUPAC name of but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine (CID 71419746) is but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine.
What is the SMILES notation for but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine?
The canonical SMILES for but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine is COCCN1CCCC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine?
The InChIKey is MWKXOWHHUKTELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.C4H4O4/c1-9-7-6-8-4-2-3-5-8;5-3(6)1-2-4(7)8/h2-7H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine?
but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine has a molecular weight of 245.27 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine is sourced from PubChem (CID 71419746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).