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

C12H16ClIN2O — CID 119410199

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)Cc2cccc(I)c2)C1
InChIInChI=1S/C12H15IN2O.ClH/c13-10-3-1-2-9(6-10)7-12(16)15-5-4-11(14)8-15;/h1-3,6,11H,4-5,7-8,14H2;1H/t11-;/m1./s1
InChIKeyRRDVLHHOACEBJY-RFVHGSKJSA-N
MW366.63 g/mol
LogP1.82
Rot. Bonds2

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

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride (PubChem CID 119410199) has the molecular formula C12H16ClIN2O and a molecular weight of 366.63 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride
PubChem CID119410199
Molecular FormulaC12H16ClIN2O
Molecular Weight366.63 g/mol
Exact Mass366.00
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)Cc2cccc(I)c2)C1
InChIInChI=1S/C12H15IN2O.ClH/c13-10-3-1-2-9(6-10)7-12(16)15-5-4-11(14)8-15;/h1-3,6,11H,4-5,7-8,14H2;1H/t11-;/m1./s1
InChIKeyRRDVLHHOACEBJY-RFVHGSKJSA-N
XLogP1.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.63
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride
CID 119378221
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119482994
1-[(3R)-3-aminopiperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 102983816
2-(3-iodophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119400954
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride
CID 176516407
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 120656765
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-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
[(3R)-3-aminopyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 81469857
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride (CID 119410199) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride is Cl.N[C@@H]1CCN(C(=O)Cc2cccc(I)c2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride?
The InChIKey is RRDVLHHOACEBJY-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H15IN2O.ClH/c13-10-3-1-2-9(6-10)7-12(16)15-5-4-11(14)8-15;/h1-3,6,11H,4-5,7-8,14H2;1H/t11-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride has a molecular weight of 366.63 g/mol, XLogP of 1.82, 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-(3-iodophenyl)ethanone;hydrochloride is sourced from PubChem (CID 119410199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).