1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride

C12H16BrClN2O — CID 119411406

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C12H15BrN2O.ClH/c13-10-3-1-9(2-4-10)7-12(16)15-6-5-11(14)8-15;/h1-4,11H,5-8,14H2;1H/t11-;/m1./s1
InChIKeyGFUOFXQEMHXCPB-RFVHGSKJSA-N
MW319.63 g/mol
LogP1.97
Rot. Bonds2

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride (PubChem CID 119411406) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
PubChem CID119411406
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C12H15BrN2O.ClH/c13-10-3-1-9(2-4-10)7-12(16)15-6-5-11(14)8-15;/h1-4,11H,5-8,14H2;1H/t11-;/m1./s1
InChIKeyGFUOFXQEMHXCPB-RFVHGSKJSA-N
XLogP1.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 51.97
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-(4-fluorophenyl)ethanone
CID 62069201
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
CID 176516000
1-(3-amino-5-methylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 79993868
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride
CID 176516407
2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone
CID 129356974
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
CID 119410753
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 102983742
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride (CID 119411406) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride is Cl.N[C@@H]1CCN(C(=O)Cc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride?
The InChIKey is GFUOFXQEMHXCPB-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H15BrN2O.ClH/c13-10-3-1-9(2-4-10)7-12(16)15-6-5-11(14)8-15;/h1-4,11H,5-8,14H2;1H/t11-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride has a molecular weight of 319.63 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride is sourced from PubChem (CID 119411406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).