1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride

C12H17ClN2O2S — CID 119409157

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCC(=O)c2cccs2)C1
InChIInChI=1S/C12H16N2O2S.ClH/c13-9-5-6-14(8-9)12(16)4-3-10(15)11-2-1-7-17-11;/h1-2,7,9H,3-6,8,13H2;1H/t9-;/m1./s1
InChIKeyGXNMCRYPYJRNFP-SBSPUUFOSA-N
MW288.80 g/mol
LogP1.69
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride (PubChem CID 119409157) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
PubChem CID119409157
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCC(=O)c2cccs2)C1
InChIInChI=1S/C12H16N2O2S.ClH/c13-9-5-6-14(8-9)12(16)4-3-10(15)11-2-1-7-17-11;/h1-2,7,9H,3-6,8,13H2;1H/t9-;/m1./s1
InChIKeyGXNMCRYPYJRNFP-SBSPUUFOSA-N
XLogP1.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride with MolForge

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119410848
1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119487436
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119411974
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119661499
N-methyl-N-[1-(4-oxo-4-thiophen-2-ylbutanoyl)piperidin-4-yl]methanesulfonamide
CID 51126384
4-cyclobutyl-N-[1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]butanamide
CID 167863555
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione
CID 119411621
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119630856
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
N-cyclohexyl-4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxamide
CID 110346795
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 55470357

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride (CID 119409157) is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride is Cl.N[C@@H]1CCN(C(=O)CCC(=O)c2cccs2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The InChIKey is GXNMCRYPYJRNFP-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H16N2O2S.ClH/c13-9-5-6-14(8-9)12(16)4-3-10(15)11-2-1-7-17-11;/h1-2,7,9H,3-6,8,13H2;1H/t9-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride has a molecular weight of 288.80 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride is sourced from PubChem (CID 119409157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).