1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride

C12H19Cl2N3O — CID 119934303

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.N[C@H]1CCN(C(=O)CCc2ccncc2)C1
InChIInChI=1S/C12H17N3O.2ClH/c13-11-5-8-15(9-11)12(16)2-1-10-3-6-14-7-4-10;;/h3-4,6-7,11H,1-2,5,8-9,13H2;2*1H/t11-;;/m0../s1
InChIKeyNLCGIUBYKMWVKL-IDMXKUIJSA-N
MW292.21 g/mol
LogP1.42
Rot. Bonds3

About 1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride

1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride (PubChem CID 119934303) has the molecular formula C12H19Cl2N3O and a molecular weight of 292.21 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
PubChem CID119934303
Molecular FormulaC12H19Cl2N3O
Molecular Weight292.21 g/mol
Exact Mass291.09
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.N[C@H]1CCN(C(=O)CCc2ccncc2)C1
InChIInChI=1S/C12H17N3O.2ClH/c13-11-5-8-15(9-11)12(16)2-1-10-3-6-14-7-4-10;;/h3-4,6-7,11H,1-2,5,8-9,13H2;2*1H/t11-;;/m0../s1
InChIKeyNLCGIUBYKMWVKL-IDMXKUIJSA-N
XLogP1.42
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-3-methylpiperidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 81487357
1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119482522
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-(3-aminopyrrolidin-1-yl)-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119482531
1-[(3S)-3-aminopyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119934516
1-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 107224305
1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 72852178
1-(3-aminopiperidin-1-yl)-2-pyridin-4-ylethanone
CID 61297761
1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119410848
1-(3-amino-4-methylpyrrolidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 103575681
1-(4-aminopiperidin-1-yl)-2-pyridin-4-ylethanone
CID 16793351
1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)propan-1-one;hydrochloride
CID 119374555

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride (CID 119934303) is 1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride is Cl.Cl.N[C@H]1CCN(C(=O)CCc2ccncc2)C1.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride?
The InChIKey is NLCGIUBYKMWVKL-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H17N3O.2ClH/c13-11-5-8-15(9-11)12(16)2-1-10-3-6-14-7-4-10;;/h3-4,6-7,11H,1-2,5,8-9,13H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride?
1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride has a molecular weight of 292.21 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119934303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).