(2S,4S)-2-hexyl-4-methylpyrrolidine

C11H23N — CID 101063075

IUPAC(2S,4S)-2-hexyl-4-methylpyrrolidine
SMILESCCCCCC[C@H]1C[C@H](C)CN1
InChIInChI=1S/C11H23N/c1-3-4-5-6-7-11-8-10(2)9-12-11/h10-12H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyHTFOUJUYNVBHPA-QWRGUYRKSA-N
MW169.31 g/mol
LogP2.95
Rot. Bonds5

About (2S,4S)-2-hexyl-4-methylpyrrolidine

(2S,4S)-2-hexyl-4-methylpyrrolidine (PubChem CID 101063075) has the molecular formula C11H23N and a molecular weight of 169.31 g/mol. Its IUPAC name is (2S,4S)-2-hexyl-4-methylpyrrolidine.

Molecular Properties

Compound Name(2S,4S)-2-hexyl-4-methylpyrrolidine
PubChem CID101063075
Molecular FormulaC11H23N
Molecular Weight169.31 g/mol
Exact Mass169.18
IUPAC Name(2S,4S)-2-hexyl-4-methylpyrrolidine
SMILESCCCCCC[C@H]1C[C@H](C)CN1
InChIInChI=1S/C11H23N/c1-3-4-5-6-7-11-8-10(2)9-12-11/h10-12H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyHTFOUJUYNVBHPA-QWRGUYRKSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-heptyl-5-methylpiperidine
CID 106778362
2-hexyl-5-methylpiperidine
CID 106778394
ethane;4-methyl-2-propylpyrrolidine
CID 170743275
2-hexyl-5-methylpiperazine
CID 153393891
2-pentylaziridine
CID 19101061
6-pentylpiperidine-3,4-diol
CID 122657014
(2S,4S,5S)-5-amino-2-tridecylpiperidin-4-ol
CID 10402448
4-ethyl-6-heptyl-1,3-diazinane
CID 146643055
(2R,4S)-2-butyl-4-methoxypyrrolidine
CID 99994244
(2S,4S)-2-(butoxymethyl)-4-methylpyrrolidine
CID 89165385
(2S,4R)-2-butyl-4-ethoxypyrrolidine
CID 99994328
(2R,4S)-4-butoxy-2-butylpyrrolidine
CID 99994485

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-hexyl-4-methylpyrrolidine?
The IUPAC name of (2S,4S)-2-hexyl-4-methylpyrrolidine (CID 101063075) is (2S,4S)-2-hexyl-4-methylpyrrolidine.
What is the SMILES notation for (2S,4S)-2-hexyl-4-methylpyrrolidine?
The canonical SMILES for (2S,4S)-2-hexyl-4-methylpyrrolidine is CCCCCC[C@H]1C[C@H](C)CN1.
What is the InChIKey of (2S,4S)-2-hexyl-4-methylpyrrolidine?
The InChIKey is HTFOUJUYNVBHPA-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H23N/c1-3-4-5-6-7-11-8-10(2)9-12-11/h10-12H,3-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-2-hexyl-4-methylpyrrolidine?
(2S,4S)-2-hexyl-4-methylpyrrolidine has a molecular weight of 169.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-hexyl-4-methylpyrrolidine is sourced from PubChem (CID 101063075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).