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

C8H14N2OS — CID 131234158

IUPAC(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one
SMILESCS/C=C/C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C8H14N2OS/c1-12-5-3-8(11)10-4-2-7(9)6-10/h3,5,7H,2,4,6,9H2,1H3/b5-3+/t7-/m1/s1
InChIKeyWNAUQYHDSCXRJY-OHCKJTPYSA-N
MW186.28 g/mol
LogP0.42
Rot. Bonds2

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

(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one (PubChem CID 131234158) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one
PubChem CID131234158
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one
SMILESCS/C=C/C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C8H14N2OS/c1-12-5-3-8(11)10-4-2-7(9)6-10/h3,5,7H,2,4,6,9H2,1H3/b5-3+/t7-/m1/s1
InChIKeyWNAUQYHDSCXRJY-OHCKJTPYSA-N
XLogP0.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.42
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one (CID 131234158) is (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one is CS/C=C/C(=O)N1CC[C@@H](N)C1.
What is the InChIKey of (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one?
The InChIKey is WNAUQYHDSCXRJY-OHCKJTPYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-12-5-3-8(11)10-4-2-7(9)6-10/h3,5,7H,2,4,6,9H2,1H3/b5-3+/t7-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one?
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one has a molecular weight of 186.28 g/mol, XLogP of 0.42, 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-methylsulfanylprop-2-en-1-one is sourced from PubChem (CID 131234158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).