(2S)-2-benzylpyrrolidin-1-ium

C11H16N+ — CID 7009381

IUPAC(2S)-2-benzylpyrrolidin-1-ium
SMILESc1ccc(C[C@@H]2CCC[NH2+]2)cc1
InChIInChI=1S/C11H15N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-6,11-12H,4,7-9H2/p+1/t11-/m0/s1
InChIKeyNKHMSOXIXROFRU-NSHDSACASA-O
MW162.26 g/mol
LogP0.95
Rot. Bonds2

About (2S)-2-benzylpyrrolidin-1-ium

(2S)-2-benzylpyrrolidin-1-ium (PubChem CID 7009381) has the molecular formula C11H16N+ and a molecular weight of 162.26 g/mol. Its IUPAC name is (2S)-2-benzylpyrrolidin-1-ium.

Molecular Properties

Compound Name(2S)-2-benzylpyrrolidin-1-ium
PubChem CID7009381
Molecular FormulaC11H16N+
Molecular Weight162.26 g/mol
Exact Mass162.13
IUPAC Name(2S)-2-benzylpyrrolidin-1-ium
SMILESc1ccc(C[C@@H]2CCC[NH2+]2)cc1
InChIInChI=1S/C11H15N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-6,11-12H,4,7-9H2/p+1/t11-/m0/s1
InChIKeyNKHMSOXIXROFRU-NSHDSACASA-O
XLogP0.95
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium
CID 7022801
4-[[(2R)-piperidin-1-ium-2-yl]methyl]pyridine
CID 7048194
(2R)-2-[(2-fluorophenyl)methyl]pyrrolidin-1-ium
CID 7047956
2-[[(2S)-pyrrolidin-1-ium-2-yl]methyl]pyridine
CID 7047988
1,3-dibenzylcyclooctane
CID 3045388
2-benzyl-1-methylthiolan-1-ium
CID 160751915
butane;cyclopentylmethylbenzene
CID 143522605
cyclopropylmethylbenzene;ethane;methane
CID 142248267
5-ethyl-2-[[(2R)-piperidin-1-ium-2-yl]methyl]pyridine
CID 7141690
3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium
CID 4518244
CID 162338619
CID 162338619
2-cyclobutyloxyethylbenzene
CID 54003575

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylpyrrolidin-1-ium?
The IUPAC name of (2S)-2-benzylpyrrolidin-1-ium (CID 7009381) is (2S)-2-benzylpyrrolidin-1-ium.
What is the SMILES notation for (2S)-2-benzylpyrrolidin-1-ium?
The canonical SMILES for (2S)-2-benzylpyrrolidin-1-ium is c1ccc(C[C@@H]2CCC[NH2+]2)cc1.
What is the InChIKey of (2S)-2-benzylpyrrolidin-1-ium?
The InChIKey is NKHMSOXIXROFRU-NSHDSACASA-O. The full InChI is InChI=1S/C11H15N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-6,11-12H,4,7-9H2/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-benzylpyrrolidin-1-ium?
(2S)-2-benzylpyrrolidin-1-ium has a molecular weight of 162.26 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylpyrrolidin-1-ium is sourced from PubChem (CID 7009381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).