(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine

C16H25NO2 — CID 143435287

IUPAC(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine
SMILESC/C=C\C(=C/C=C/OC/C=C/C)OC[C@H]1CCCN1
InChIInChI=1S/C16H25NO2/c1-3-5-12-18-13-7-10-16(8-4-2)19-14-15-9-6-11-17-15/h3-5,7-8,10,13,15,17H,6,9,11-12,14H2,1-2H3/b5-3+,8-4-,13-7+,16-10+/t15-/m1/s1
InChIKeyXSJCOBMWXTVEQS-KLVIVFJZSA-N
MW263.38 g/mol
LogP3.32
Rot. Bonds8

About (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine

(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine (PubChem CID 143435287) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine
PubChem CID143435287
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine
SMILESC/C=C\C(=C/C=C/OC/C=C/C)OC[C@H]1CCCN1
InChIInChI=1S/C16H25NO2/c1-3-5-12-18-13-7-10-16(8-4-2)19-14-15-9-6-11-17-15/h3-5,7-8,10,13,15,17H,6,9,11-12,14H2,1-2H3/b5-3+,8-4-,13-7+,16-10+/t15-/m1/s1
InChIKeyXSJCOBMWXTVEQS-KLVIVFJZSA-N
XLogP3.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene
CID 143435286
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
2-[[(2E)-5-methylhexa-2,4-dien-2-yl]oxymethyl]pyrrolidine
CID 144244266
ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine
CID 145472648
2-[[(E)-but-2-enoxy]methyl]pyrrolidine
CID 62332852
2-(But-2-enoxymethyl)pyrrolidine
CID 76939979
(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine
CID 143435317
(2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine
CID 143435349
2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine
CID 143435370

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine?
The IUPAC name of (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine (CID 143435287) is (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine.
What is the SMILES notation for (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine?
The canonical SMILES for (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine is C/C=C\C(=C/C=C/OC/C=C/C)OC[C@H]1CCCN1.
What is the InChIKey of (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine?
The InChIKey is XSJCOBMWXTVEQS-KLVIVFJZSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-5-12-18-13-7-10-16(8-4-2)19-14-15-9-6-11-17-15/h3-5,7-8,10,13,15,17H,6,9,11-12,14H2,1-2H3/b5-3+,8-4-,13-7+,16-10+/t15-/m1/s1.
What are the key properties of (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine?
(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine has a molecular weight of 263.38 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine is sourced from PubChem (CID 143435287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).