2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride

C13H18ClIN2O2 — CID 68959069

IUPAC2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride
SMILESCl.NC(C(=O)N1CCCC1)C(O)c1cccc(I)c1
InChIInChI=1S/C13H17IN2O2.ClH/c14-10-5-3-4-9(8-10)12(17)11(15)13(18)16-6-1-2-7-16;/h3-5,8,11-12,17H,1-2,6-7,15H2;1H
InChIKeyWQSBVQWKOWTPRU-UHFFFAOYSA-N
MW396.66 g/mol
LogP1.70
Rot. Bonds3

About 2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride

2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride (PubChem CID 68959069) has the molecular formula C13H18ClIN2O2 and a molecular weight of 396.66 g/mol. Its IUPAC name is 2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride
PubChem CID68959069
Molecular FormulaC13H18ClIN2O2
Molecular Weight396.66 g/mol
Exact Mass396.01
IUPAC Name2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride
SMILESCl.NC(C(=O)N1CCCC1)C(O)c1cccc(I)c1
InChIInChI=1S/C13H17IN2O2.ClH/c14-10-5-3-4-9(8-10)12(17)11(15)13(18)16-6-1-2-7-16;/h3-5,8,11-12,17H,1-2,6-7,15H2;1H
InChIKeyWQSBVQWKOWTPRU-UHFFFAOYSA-N
XLogP1.70
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.66
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-hydroxy-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 23572000
2-amino-3-hydroxy-3-pyridin-3-yl-1-pyrrolidin-1-ylpropan-1-one
CID 50940502
(2R,3S)-2-amino-3-hydroxy-3-pyridin-3-yl-1-pyrrolidin-1-ylpropan-1-one;methane
CID 169423845
(2R,3S)-2-amino-3-(4-chlorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one
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(2R,3R)-2-amino-3-(furan-3-yl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 25155665
2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-quinolin-3-ylpropan-1-one;dihydrochloride
CID 68958966
(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane;sulfane
CID 158733904
(2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride
CID 161483552
(2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride
CID 161483551
(2R,3S)-2-amino-3-hydroxy-3-(2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 143270061
2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride
CID 68954916
3-(2-amino-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyridin-2-one;hydrochloride
CID 66901576

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride (CID 68959069) is 2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride is Cl.NC(C(=O)N1CCCC1)C(O)c1cccc(I)c1.
What is the InChIKey of 2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride?
The InChIKey is WQSBVQWKOWTPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O2.ClH/c14-10-5-3-4-9(8-10)12(17)11(15)13(18)16-6-1-2-7-16;/h3-5,8,11-12,17H,1-2,6-7,15H2;1H.
What are the key properties of 2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride?
2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride has a molecular weight of 396.66 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 68959069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).