(2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium

C12H18N+ — CID 7022791

IUPAC(2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium
SMILESCc1ccccc1C[C@@H]1CCC[NH2+]1
InChIInChI=1S/C12H17N/c1-10-5-2-3-6-11(10)9-12-7-4-8-13-12/h2-3,5-6,12-13H,4,7-9H2,1H3/p+1/t12-/m0/s1
InChIKeyAEVCYCAGTSOXAE-LBPRGKRZSA-O
MW176.28 g/mol
LogP1.26
Rot. Bonds2

About (2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium

(2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium (PubChem CID 7022791) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is (2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name(2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium
PubChem CID7022791
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Name(2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium
SMILESCc1ccccc1C[C@@H]1CCC[NH2+]1
InChIInChI=1S/C12H17N/c1-10-5-2-3-6-11(10)9-12-7-4-8-13-12/h2-3,5-6,12-13H,4,7-9H2,1H3/p+1/t12-/m0/s1
InChIKeyAEVCYCAGTSOXAE-LBPRGKRZSA-O
XLogP1.26
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium?
The IUPAC name of (2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium (CID 7022791) is (2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium.
What is the SMILES notation for (2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium?
The canonical SMILES for (2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium is Cc1ccccc1C[C@@H]1CCC[NH2+]1.
What is the InChIKey of (2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium?
The InChIKey is AEVCYCAGTSOXAE-LBPRGKRZSA-O. The full InChI is InChI=1S/C12H17N/c1-10-5-2-3-6-11(10)9-12-7-4-8-13-12/h2-3,5-6,12-13H,4,7-9H2,1H3/p+1/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium?
(2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium has a molecular weight of 176.28 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylphenyl)methyl]pyrrolidin-1-ium is sourced from PubChem (CID 7022791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).