methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride

C14H19ClINO2 — CID 45264096

IUPACmethyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](c1ccc(I)cc1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C14H18INO2.ClH/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10;/h5-8,12-13,16H,2-4,9H2,1H3;1H/t12-,13-;/m0./s1
InChIKeyBUPHJDSQALFZNU-QNTKWALQSA-N
MW395.67 g/mol
LogP3.11
Rot. Bonds3

About methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride

methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride (PubChem CID 45264096) has the molecular formula C14H19ClINO2 and a molecular weight of 395.67 g/mol. Its IUPAC name is methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
PubChem CID45264096
Molecular FormulaC14H19ClINO2
Molecular Weight395.67 g/mol
Exact Mass395.01
IUPAC Namemethyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](c1ccc(I)cc1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C14H18INO2.ClH/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10;/h5-8,12-13,16H,2-4,9H2,1H3;1H/t12-,13-;/m0./s1
InChIKeyBUPHJDSQALFZNU-QNTKWALQSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.67
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride (CID 45264096) is methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride is COC(=O)[C@@H](c1ccc(I)cc1)[C@@H]1CCCCN1.Cl.
What is the InChIKey of methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The InChIKey is BUPHJDSQALFZNU-QNTKWALQSA-N. The full InChI is InChI=1S/C14H18INO2.ClH/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10;/h5-8,12-13,16H,2-4,9H2,1H3;1H/t12-,13-;/m0./s1.
What are the key properties of methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride has a molecular weight of 395.67 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride is sourced from PubChem (CID 45264096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).