(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C11H14N2OS — CID 81469045

IUPAC(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESN[C@@H]1CCN(C(=O)/C=C/c2cccs2)C1
InChIInChI=1S/C11H14N2OS/c12-9-5-6-13(8-9)11(14)4-3-10-2-1-7-15-10/h1-4,7,9H,5-6,8,12H2/b4-3+/t9-/m1/s1
InChIKeyWBKWWWMJTBXVKS-CDAZIORVSA-N
MW222.31 g/mol
LogP1.32
Rot. Bonds2

About (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 81469045) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID81469045
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESN[C@@H]1CCN(C(=O)/C=C/c2cccs2)C1
InChIInChI=1S/C11H14N2OS/c12-9-5-6-13(8-9)11(14)4-3-10-2-1-7-15-10/h1-4,7,9H,5-6,8,12H2/b4-3+/t9-/m1/s1
InChIKeyWBKWWWMJTBXVKS-CDAZIORVSA-N
XLogP1.32
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.32
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

1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
(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]pyrrolidine-3-carboxylic acid
CID 63007021
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
(E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 72717820
(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 129357195
1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 61205655
1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 126771868
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-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70848789

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 81469045) is (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is N[C@@H]1CCN(C(=O)/C=C/c2cccs2)C1.
What is the InChIKey of (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is WBKWWWMJTBXVKS-CDAZIORVSA-N. The full InChI is InChI=1S/C11H14N2OS/c12-9-5-6-13(8-9)11(14)4-3-10-2-1-7-15-10/h1-4,7,9H,5-6,8,12H2/b4-3+/t9-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 222.31 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 81469045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).