(3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine

C19H25N — CID 89037730

IUPAC(3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine
SMILESC/C=C\C=C(/C=C\C)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H25N/c1-3-5-12-18(9-4-2)19-13-14-20(16-19)15-17-10-7-6-8-11-17/h3-12,19H,13-16H2,1-2H3/b5-3-,9-4-,18-12+/t19-/m0/s1
InChIKeyHWSYSNWECKQNMI-ZCIJYHGWSA-N
MW267.42 g/mol
LogP4.59
Rot. Bonds5

About (3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine

(3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine (PubChem CID 89037730) has the molecular formula C19H25N and a molecular weight of 267.42 g/mol. Its IUPAC name is (3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine.

Molecular Properties

Compound Name(3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine
PubChem CID89037730
Molecular FormulaC19H25N
Molecular Weight267.42 g/mol
Exact Mass267.20
IUPAC Name(3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine
SMILESC/C=C\C=C(/C=C\C)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H25N/c1-3-5-12-18(9-4-2)19-13-14-20(16-19)15-17-10-7-6-8-11-17/h3-12,19H,13-16H2,1-2H3/b5-3-,9-4-,18-12+/t19-/m0/s1
InChIKeyHWSYSNWECKQNMI-ZCIJYHGWSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine with MolForge

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Related Compounds

1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
CID 164769335
1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one
CID 59669005
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
1-benzyl-3-ethylpyrrolidine
CID 12648208
fluoro 1-benzylpyrrolidine-3-carboxylate
CID 143050363
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-benzyl-3-prop-1-en-2-ylpiperidine
CID 174380345
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
1-benzyl-3-ethylpiperidin-4-ol
CID 23003710

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine?
The IUPAC name of (3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine (CID 89037730) is (3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine.
What is the SMILES notation for (3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine?
The canonical SMILES for (3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine is C/C=C\C=C(/C=C\C)[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of (3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine?
The InChIKey is HWSYSNWECKQNMI-ZCIJYHGWSA-N. The full InChI is InChI=1S/C19H25N/c1-3-5-12-18(9-4-2)19-13-14-20(16-19)15-17-10-7-6-8-11-17/h3-12,19H,13-16H2,1-2H3/b5-3-,9-4-,18-12+/t19-/m0/s1.
What are the key properties of (3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine?
(3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine has a molecular weight of 267.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrrolidine is sourced from PubChem (CID 89037730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).