[(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride

C17H24Cl2N2O3 — CID 67771646

IUPAC[(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
SMILESCl.O=C([C@@H]1CCCN1)N1CCC[C@H]1C(O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O3.ClH/c18-12-5-7-13(8-6-12)23-11-16(21)15-4-2-10-20(15)17(22)14-3-1-9-19-14;/h5-8,14-16,19,21H,1-4,9-11H2;1H/t14-,15-,16?;/m0./s1
InChIKeyJYXYKPNYRPIHHE-OLMZZTMISA-N
MW375.30 g/mol
LogP2.24
Rot. Bonds5

About [(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride

[(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride (PubChem CID 67771646) has the molecular formula C17H24Cl2N2O3 and a molecular weight of 375.30 g/mol. Its IUPAC name is [(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
PubChem CID67771646
Molecular FormulaC17H24Cl2N2O3
Molecular Weight375.30 g/mol
Exact Mass374.12
IUPAC Name[(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
SMILESCl.O=C([C@@H]1CCCN1)N1CCC[C@H]1C(O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O3.ClH/c18-12-5-7-13(8-6-12)23-11-16(21)15-4-2-10-20(15)17(22)14-3-1-9-19-14;/h5-8,14-16,19,21H,1-4,9-11H2;1H/t14-,15-,16?;/m0./s1
InChIKeyJYXYKPNYRPIHHE-OLMZZTMISA-N
XLogP2.24
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
The IUPAC name of [(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride (CID 67771646) is [(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
The canonical SMILES for [(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride is Cl.O=C([C@@H]1CCCN1)N1CCC[C@H]1C(O)COc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
The InChIKey is JYXYKPNYRPIHHE-OLMZZTMISA-N. The full InChI is InChI=1S/C17H23ClN2O3.ClH/c18-12-5-7-13(8-6-12)23-11-16(21)15-4-2-10-20(15)17(22)14-3-1-9-19-14;/h5-8,14-16,19,21H,1-4,9-11H2;1H/t14-,15-,16?;/m0./s1.
What are the key properties of [(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
[(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride has a molecular weight of 375.30 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(4-chlorophenoxy)-1-hydroxyethyl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 67771646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).