(E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C13H17NO2S — CID 133170997

IUPAC(E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC[C@@H]2CO)s1
InChIInChI=1S/C13H17NO2S/c1-10-4-5-12(17-10)6-7-13(16)14-8-2-3-11(14)9-15/h4-7,11,15H,2-3,8-9H2,1H3/b7-6+/t11-/m1/s1
InChIKeyXVPKFAQBVSGRQC-XUIVZRPNSA-N
MW251.35 g/mol
LogP2.05
Rot. Bonds3

About (E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 133170997) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID133170997
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC[C@@H]2CO)s1
InChIInChI=1S/C13H17NO2S/c1-10-4-5-12(17-10)6-7-13(16)14-8-2-3-11(14)9-15/h4-7,11,15H,2-3,8-9H2,1H3/b7-6+/t11-/m1/s1
InChIKeyXVPKFAQBVSGRQC-XUIVZRPNSA-N
XLogP2.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.05
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

3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943965
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 79028986
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 79029117
3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 79029012
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 79029166
3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79028917
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
3-(1,3-benzodioxol-5-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76903603
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 115775121

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 133170997) is (E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCC[C@@H]2CO)s1.
What is the InChIKey of (E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is XVPKFAQBVSGRQC-XUIVZRPNSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-4-5-12(17-10)6-7-13(16)14-8-2-3-11(14)9-15/h4-7,11,15H,2-3,8-9H2,1H3/b7-6+/t11-/m1/s1.
What are the key properties of (E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 251.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 133170997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).