3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one

C11H12BrNO2S — CID 111561194

IUPAC3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1csc(Br)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C11H12BrNO2S/c12-10-5-8(7-16-10)1-2-11(15)13-4-3-9(14)6-13/h1-2,5,7,9,14H,3-4,6H2/t9-/m1/s1
InChIKeyATESZPXNZLONHG-SECBINFHSA-N
MW302.19 g/mol
LogP2.12
Rot. Bonds2

About 3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one

3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 111561194) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID111561194
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1csc(Br)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C11H12BrNO2S/c12-10-5-8(7-16-10)1-2-11(15)13-4-3-9(14)6-13/h1-2,5,7,9,14H,3-4,6H2/t9-/m1/s1
InChIKeyATESZPXNZLONHG-SECBINFHSA-N
XLogP2.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126796045
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
3-[4-(dimethylamino)phenyl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028578
(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 111561443
(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 111560958
3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028351
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one (CID 111561194) is 3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one is O=C(C=Cc1csc(Br)c1)N1CC[C@@H](O)C1.
What is the InChIKey of 3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ATESZPXNZLONHG-SECBINFHSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c12-10-5-8(7-16-10)1-2-11(15)13-4-3-9(14)6-13/h1-2,5,7,9,14H,3-4,6H2/t9-/m1/s1.
What are the key properties of 3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 302.19 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 111561194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).