1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C11H13NO2S — CID 79029428

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1CC[C@H](O)C1
InChIInChI=1S/C11H13NO2S/c13-9-5-6-12(8-9)11(14)4-3-10-2-1-7-15-10/h1-4,7,9,13H,5-6,8H2/t9-/m0/s1
InChIKeyAIWJJUFNIQQMBH-VIFPVBQESA-N
MW223.30 g/mol
LogP1.35
Rot. Bonds2

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 79029428) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID79029428
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1CC[C@H](O)C1
InChIInChI=1S/C11H13NO2S/c13-9-5-6-12(8-9)11(14)4-3-10-2-1-7-15-10/h1-4,7,9,13H,5-6,8H2/t9-/m0/s1
InChIKeyAIWJJUFNIQQMBH-VIFPVBQESA-N
XLogP1.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.35
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

(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 72717820
(E)-1-(4-amino-3-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 81458095
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 129357195
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
(E)-1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 72696380
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 171136713

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 79029428) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(C=Cc1cccs1)N1CC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is AIWJJUFNIQQMBH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13NO2S/c13-9-5-6-12(8-9)11(14)4-3-10-2-1-7-15-10/h1-4,7,9,13H,5-6,8H2/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 223.30 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 79029428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).