[4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol

C14H20BrNOS — CID 143198972

IUPAC[4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol
SMILESCC/C=C/CN1CC(CO)C(c2cc(Br)cs2)C1
InChIInChI=1S/C14H20BrNOS/c1-2-3-4-5-16-7-11(9-17)13(8-16)14-6-12(15)10-18-14/h3-4,6,10-11,13,17H,2,5,7-9H2,1H3/b4-3+
InChIKeyNTTVLCCOYMTOHF-ONEGZZNKSA-N
MW330.29 g/mol
LogP3.48
Rot. Bonds5

About [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol

[4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol (PubChem CID 143198972) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol
PubChem CID143198972
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name[4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol
SMILESCC/C=C/CN1CC(CO)C(c2cc(Br)cs2)C1
InChIInChI=1S/C14H20BrNOS/c1-2-3-4-5-16-7-11(9-17)13(8-16)14-6-12(15)10-18-14/h3-4,6,10-11,13,17H,2,5,7-9H2,1H3/b4-3+
InChIKeyNTTVLCCOYMTOHF-ONEGZZNKSA-N
XLogP3.48
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol (CID 143198972) is [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol is CC/C=C/CN1CC(CO)C(c2cc(Br)cs2)C1.
What is the InChIKey of [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol?
The InChIKey is NTTVLCCOYMTOHF-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-2-3-4-5-16-7-11(9-17)13(8-16)14-6-12(15)10-18-14/h3-4,6,10-11,13,17H,2,5,7-9H2,1H3/b4-3+.
What are the key properties of [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol?
[4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol has a molecular weight of 330.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 143198972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).