(2S,5S)-2-butyl-5-heptylpyrrolidine

C15H31N — CID 10082392

IUPAC(2S,5S)-2-butyl-5-heptylpyrrolidine
SMILESCCCCCCC[C@H]1CC[C@H](CCCC)N1
InChIInChI=1S/C15H31N/c1-3-5-7-8-9-11-15-13-12-14(16-15)10-6-4-2/h14-16H,3-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyFIXZYWKWWCBXRZ-GJZGRUSLSA-N
MW225.42 g/mol
LogP4.66
Rot. Bonds9

About (2S,5S)-2-butyl-5-heptylpyrrolidine

(2S,5S)-2-butyl-5-heptylpyrrolidine (PubChem CID 10082392) has the molecular formula C15H31N and a molecular weight of 225.42 g/mol. Its IUPAC name is (2S,5S)-2-butyl-5-heptylpyrrolidine.

Molecular Properties

Compound Name(2S,5S)-2-butyl-5-heptylpyrrolidine
PubChem CID10082392
Molecular FormulaC15H31N
Molecular Weight225.42 g/mol
Exact Mass225.25
IUPAC Name(2S,5S)-2-butyl-5-heptylpyrrolidine
SMILESCCCCCCC[C@H]1CC[C@H](CCCC)N1
InChIInChI=1S/C15H31N/c1-3-5-7-8-9-11-15-13-12-14(16-15)10-6-4-2/h14-16H,3-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyFIXZYWKWWCBXRZ-GJZGRUSLSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.42
LogP ≤ 54.66
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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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-butyl-5-heptylpyrrolidine?
The IUPAC name of (2S,5S)-2-butyl-5-heptylpyrrolidine (CID 10082392) is (2S,5S)-2-butyl-5-heptylpyrrolidine.
What is the SMILES notation for (2S,5S)-2-butyl-5-heptylpyrrolidine?
The canonical SMILES for (2S,5S)-2-butyl-5-heptylpyrrolidine is CCCCCCC[C@H]1CC[C@H](CCCC)N1.
What is the InChIKey of (2S,5S)-2-butyl-5-heptylpyrrolidine?
The InChIKey is FIXZYWKWWCBXRZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H31N/c1-3-5-7-8-9-11-15-13-12-14(16-15)10-6-4-2/h14-16H,3-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (2S,5S)-2-butyl-5-heptylpyrrolidine?
(2S,5S)-2-butyl-5-heptylpyrrolidine has a molecular weight of 225.42 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-butyl-5-heptylpyrrolidine is sourced from PubChem (CID 10082392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).