1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride

C12H15Cl3N2O — CID 176516407

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C12H14Cl2N2O.ClH/c13-9-3-8(4-10(14)6-9)5-12(17)16-2-1-11(15)7-16;/h3-4,6,11H,1-2,5,7,15H2;1H/t11-;/m0./s1
InChIKeyYBQTXLZVKZYXCP-MERQFXBCSA-N
MW309.62 g/mol
LogP2.52
Rot. Bonds2

About 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride

1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride (PubChem CID 176516407) has the molecular formula C12H15Cl3N2O and a molecular weight of 309.62 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride
PubChem CID176516407
Molecular FormulaC12H15Cl3N2O
Molecular Weight309.62 g/mol
Exact Mass308.02
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C12H14Cl2N2O.ClH/c13-9-3-8(4-10(14)6-9)5-12(17)16-2-1-11(15)7-16;/h3-4,6,11H,1-2,5,7,15H2;1H/t11-;/m0./s1
InChIKeyYBQTXLZVKZYXCP-MERQFXBCSA-N
XLogP2.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.62
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119934564
1-(3-aminopyrrolidin-1-yl)-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119483085
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
CID 176516000
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 119410841
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 119410199
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119412512
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
1-(3-aminopyrrolidin-1-yl)-2-(5-methyl-1H-pyrrol-3-yl)ethanone
CID 112530754
(3,5-dichlorophenyl)methyl 4-aminopiperidine-1-carboxylate;hydrochloride
CID 86722638
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride (CID 176516407) is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride is Cl.N[C@H]1CCN(C(=O)Cc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride?
The InChIKey is YBQTXLZVKZYXCP-MERQFXBCSA-N. The full InChI is InChI=1S/C12H14Cl2N2O.ClH/c13-9-3-8(4-10(14)6-9)5-12(17)16-2-1-11(15)7-16;/h3-4,6,11H,1-2,5,7,15H2;1H/t11-;/m0./s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride?
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride has a molecular weight of 309.62 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 176516407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).