[(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol

C11H18BrNO — CID 10989020

IUPAC[(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol
SMILESC/C=C(Br)/C=C/CN1CCC[C@H]1CO
InChIInChI=1S/C11H18BrNO/c1-2-10(12)5-3-7-13-8-4-6-11(13)9-14/h2-3,5,11,14H,4,6-9H2,1H3/b5-3+,10-2-/t11-/m0/s1
InChIKeyXJCMZEXQHMQBLT-ZKXFMLHBSA-N
MW260.17 g/mol
LogP2.30
Rot. Bonds4

About [(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol

[(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol (PubChem CID 10989020) has the molecular formula C11H18BrNO and a molecular weight of 260.17 g/mol. Its IUPAC name is [(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol
PubChem CID10989020
Molecular FormulaC11H18BrNO
Molecular Weight260.17 g/mol
Exact Mass259.06
IUPAC Name[(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol
SMILESC/C=C(Br)/C=C/CN1CCC[C@H]1CO
InChIInChI=1S/C11H18BrNO/c1-2-10(12)5-3-7-13-8-4-6-11(13)9-14/h2-3,5,11,14H,4,6-9H2,1H3/b5-3+,10-2-/t11-/m0/s1
InChIKeyXJCMZEXQHMQBLT-ZKXFMLHBSA-N
XLogP2.30
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol
CID 131233870
[(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol
CID 131237782
[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methanol
CID 14729394
[(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol
CID 15358966
ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol
CID 144607857
[1-(3-Methylbut-2-enyl)pyrrolidin-2-yl]methanol
CID 14729393
[1-(2-Bromoprop-2-enyl)pyrrolidin-2-yl]methanol
CID 62016319
(1-But-3-en-2-ylpyrrolidin-2-yl)methanol
CID 62383256
[(2R)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methanol
CID 62733481
[(2R)-1-(2-bromoprop-2-enyl)pyrrolidin-2-yl]methanol
CID 62735663
[(2S)-1-but-3-en-2-ylpyrrolidin-2-yl]methanol
CID 66260642
[(2S)-1-(4-Bromohexa-2,4-dien-1-yl)pyrrolidin-2-yl]methanol
CID 71346893

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol (CID 10989020) is [(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol is C/C=C(Br)/C=C/CN1CCC[C@H]1CO.
What is the InChIKey of [(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol?
The InChIKey is XJCMZEXQHMQBLT-ZKXFMLHBSA-N. The full InChI is InChI=1S/C11H18BrNO/c1-2-10(12)5-3-7-13-8-4-6-11(13)9-14/h2-3,5,11,14H,4,6-9H2,1H3/b5-3+,10-2-/t11-/m0/s1.
What are the key properties of [(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol has a molecular weight of 260.17 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 10989020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).