(2S)-2-(3-methylphenyl)pyrrolidin-1-ium

C11H16N+ — CID 7022797

IUPAC(2S)-2-(3-methylphenyl)pyrrolidin-1-ium
SMILESCc1cccc([C@@H]2CCC[NH2+]2)c1
InChIInChI=1S/C11H15N/c1-9-4-2-5-10(8-9)11-6-3-7-12-11/h2,4-5,8,11-12H,3,6-7H2,1H3/p+1/t11-/m0/s1
InChIKeyUUTBSNFHBOVJLI-NSHDSACASA-O
MW162.26 g/mol
LogP1.39
Rot. Bonds1

About (2S)-2-(3-methylphenyl)pyrrolidin-1-ium

(2S)-2-(3-methylphenyl)pyrrolidin-1-ium (PubChem CID 7022797) has the molecular formula C11H16N+ and a molecular weight of 162.26 g/mol. Its IUPAC name is (2S)-2-(3-methylphenyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name(2S)-2-(3-methylphenyl)pyrrolidin-1-ium
PubChem CID7022797
Molecular FormulaC11H16N+
Molecular Weight162.26 g/mol
Exact Mass162.13
IUPAC Name(2S)-2-(3-methylphenyl)pyrrolidin-1-ium
SMILESCc1cccc([C@@H]2CCC[NH2+]2)c1
InChIInChI=1S/C11H15N/c1-9-4-2-5-10(8-9)11-6-3-7-12-11/h2,4-5,8,11-12H,3,6-7H2,1H3/p+1/t11-/m0/s1
InChIKeyUUTBSNFHBOVJLI-NSHDSACASA-O
XLogP1.39
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenyl)pyrrolidin-1-ium?
The IUPAC name of (2S)-2-(3-methylphenyl)pyrrolidin-1-ium (CID 7022797) is (2S)-2-(3-methylphenyl)pyrrolidin-1-ium.
What is the SMILES notation for (2S)-2-(3-methylphenyl)pyrrolidin-1-ium?
The canonical SMILES for (2S)-2-(3-methylphenyl)pyrrolidin-1-ium is Cc1cccc([C@@H]2CCC[NH2+]2)c1.
What is the InChIKey of (2S)-2-(3-methylphenyl)pyrrolidin-1-ium?
The InChIKey is UUTBSNFHBOVJLI-NSHDSACASA-O. The full InChI is InChI=1S/C11H15N/c1-9-4-2-5-10(8-9)11-6-3-7-12-11/h2,4-5,8,11-12H,3,6-7H2,1H3/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-(3-methylphenyl)pyrrolidin-1-ium?
(2S)-2-(3-methylphenyl)pyrrolidin-1-ium has a molecular weight of 162.26 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenyl)pyrrolidin-1-ium is sourced from PubChem (CID 7022797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).