(2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine

C15H23NO2 — CID 143435349

IUPAC(2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine
SMILESC/C=C(\C)OC1=CCC(OC[C@H]2CCCN2)C=C1
InChIInChI=1S/C15H23NO2/c1-3-12(2)18-15-8-6-14(7-9-15)17-11-13-5-4-10-16-13/h3,6,8-9,13-14,16H,4-5,7,10-11H2,1-2H3/b12-3+/t13-,14?/m1/s1
InChIKeyQALJFBJGSLELTC-NNAGNNQTSA-N
MW249.35 g/mol
LogP2.91
Rot. Bonds5

About (2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine

(2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine (PubChem CID 143435349) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine
PubChem CID143435349
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine
SMILESC/C=C(\C)OC1=CCC(OC[C@H]2CCCN2)C=C1
InChIInChI=1S/C15H23NO2/c1-3-12(2)18-15-8-6-14(7-9-15)17-11-13-5-4-10-16-13/h3,6,8-9,13-14,16H,4-5,7,10-11H2,1-2H3/b12-3+/t13-,14?/m1/s1
InChIKeyQALJFBJGSLELTC-NNAGNNQTSA-N
XLogP2.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine
CID 145138576
(5S)-5-(cyclohexa-1,5-dien-1-yloxymethyl)pyrrolidin-3-ol
CID 70205711
4-Pyrrolidin-3-yloxycyclohexa-2,4-dien-1-amine
CID 89473941
2-[(2,6-Dimethylcyclohexa-2,4-dien-1-yl)oxymethyl]pyrrolidine
CID 123251310
(1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol
CID 139505337
2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine
CID 142125216
ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine
CID 143435316
ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine
CID 143435369
(2R)-2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]pyrrolidine
CID 144029622
(6S)-4-[(Z)-prop-1-enyl]-6-[(2S)-pyrrolidin-2-yl]-3,6-dihydro-2H-pyran-5-thiol
CID 144197637
2-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine
CID 145138513
2-(5-Ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)pyrrolidine
CID 145138570

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine?
The IUPAC name of (2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine (CID 143435349) is (2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine.
What is the SMILES notation for (2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine?
The canonical SMILES for (2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine is C/C=C(\C)OC1=CCC(OC[C@H]2CCCN2)C=C1.
What is the InChIKey of (2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine?
The InChIKey is QALJFBJGSLELTC-NNAGNNQTSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-12(2)18-15-8-6-14(7-9-15)17-11-13-5-4-10-16-13/h3,6,8-9,13-14,16H,4-5,7,10-11H2,1-2H3/b12-3+/t13-,14?/m1/s1.
What are the key properties of (2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine?
(2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine has a molecular weight of 249.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine is sourced from PubChem (CID 143435349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).