(2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium

C11H15ClNO+ — CID 7047874

IUPAC(2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium
SMILESCOc1ccc(Cl)cc1[C@@H]1CCC[NH2+]1
InChIInChI=1S/C11H14ClNO/c1-14-11-5-4-8(12)7-9(11)10-3-2-6-13-10/h4-5,7,10,13H,2-3,6H2,1H3/p+1/t10-/m0/s1
InChIKeyICPVCIRAZRJSSN-JTQLQIEISA-O
MW212.70 g/mol
LogP1.75
Rot. Bonds2

About (2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium

(2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium (PubChem CID 7047874) has the molecular formula C11H15ClNO+ and a molecular weight of 212.70 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium
PubChem CID7047874
Molecular FormulaC11H15ClNO+
Molecular Weight212.70 g/mol
Exact Mass212.08
IUPAC Name(2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium
SMILESCOc1ccc(Cl)cc1[C@@H]1CCC[NH2+]1
InChIInChI=1S/C11H14ClNO/c1-14-11-5-4-8(12)7-9(11)10-3-2-6-13-10/h4-5,7,10,13H,2-3,6H2,1H3/p+1/t10-/m0/s1
InChIKeyICPVCIRAZRJSSN-JTQLQIEISA-O
XLogP1.75
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium?
The IUPAC name of (2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium (CID 7047874) is (2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium.
What is the SMILES notation for (2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium?
The canonical SMILES for (2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium is COc1ccc(Cl)cc1[C@@H]1CCC[NH2+]1.
What is the InChIKey of (2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium?
The InChIKey is ICPVCIRAZRJSSN-JTQLQIEISA-O. The full InChI is InChI=1S/C11H14ClNO/c1-14-11-5-4-8(12)7-9(11)10-3-2-6-13-10/h4-5,7,10,13H,2-3,6H2,1H3/p+1/t10-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium?
(2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium has a molecular weight of 212.70 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium is sourced from PubChem (CID 7047874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).