(2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium

C11H22N+ — CID 51396945

IUPAC(2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium
SMILESC1CCC(C[C@@H]2CCC[NH2+]2)CC1
InChIInChI=1S/C11H21N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h10-12H,1-9H2/p+1/t11-/m0/s1
InChIKeyHTQOKLUJNQCMHG-NSHDSACASA-O
MW168.30 g/mol
LogP1.68
Rot. Bonds2

About (2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium

(2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium (PubChem CID 51396945) has the molecular formula C11H22N+ and a molecular weight of 168.30 g/mol. Its IUPAC name is (2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name(2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium
PubChem CID51396945
Molecular FormulaC11H22N+
Molecular Weight168.30 g/mol
Exact Mass168.17
IUPAC Name(2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium
SMILESC1CCC(C[C@@H]2CCC[NH2+]2)CC1
InChIInChI=1S/C11H21N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h10-12H,1-9H2/p+1/t11-/m0/s1
InChIKeyHTQOKLUJNQCMHG-NSHDSACASA-O
XLogP1.68
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium?
The IUPAC name of (2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium (CID 51396945) is (2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium.
What is the SMILES notation for (2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium?
The canonical SMILES for (2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium is C1CCC(C[C@@H]2CCC[NH2+]2)CC1.
What is the InChIKey of (2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium?
The InChIKey is HTQOKLUJNQCMHG-NSHDSACASA-O. The full InChI is InChI=1S/C11H21N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h10-12H,1-9H2/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium?
(2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium has a molecular weight of 168.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylmethyl)pyrrolidin-1-ium is sourced from PubChem (CID 51396945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).