(2R,4S)-4-butoxy-2-butylpyrrolidine

C12H25NO — CID 99994485

IUPAC(2R,4S)-4-butoxy-2-butylpyrrolidine
SMILESCCCCO[C@@H]1CN[C@H](CCCC)C1
InChIInChI=1S/C12H25NO/c1-3-5-7-11-9-12(10-13-11)14-8-6-4-2/h11-13H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyQSJQWJAOPJHBAZ-NEPJUHHUSA-N
MW199.34 g/mol
LogP2.72
Rot. Bonds7

About (2R,4S)-4-butoxy-2-butylpyrrolidine

(2R,4S)-4-butoxy-2-butylpyrrolidine (PubChem CID 99994485) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (2R,4S)-4-butoxy-2-butylpyrrolidine.

Molecular Properties

Compound Name(2R,4S)-4-butoxy-2-butylpyrrolidine
PubChem CID99994485
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(2R,4S)-4-butoxy-2-butylpyrrolidine
SMILESCCCCO[C@@H]1CN[C@H](CCCC)C1
InChIInChI=1S/C12H25NO/c1-3-5-7-11-9-12(10-13-11)14-8-6-4-2/h11-13H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyQSJQWJAOPJHBAZ-NEPJUHHUSA-N
XLogP2.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-2-propylpyrrolidine
CID 102568603
(2S,4S)-4-butoxy-2-ethylpyrrolidine
CID 99994451
(2S,4R)-2-butyl-4-ethoxypyrrolidine
CID 99994328
(2R,4S)-2-butyl-4-(2-methylpropoxy)pyrrolidine
CID 99994645
(2R,4S)-2-butyl-4-methoxypyrrolidine
CID 99994244
[(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol
CID 155531919
[(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride
CID 155531918
(2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine
CID 99994491
(2S,4R)-2-ethyl-4-propoxypyrrolidine
CID 99994381
(2S,4S)-4-ethoxy-2-propylpyrrolidine
CID 99994308
(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
CID 126667812
(2S,4S)-2-hexyl-4-methylpyrrolidine
CID 101063075

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-butoxy-2-butylpyrrolidine?
The IUPAC name of (2R,4S)-4-butoxy-2-butylpyrrolidine (CID 99994485) is (2R,4S)-4-butoxy-2-butylpyrrolidine.
What is the SMILES notation for (2R,4S)-4-butoxy-2-butylpyrrolidine?
The canonical SMILES for (2R,4S)-4-butoxy-2-butylpyrrolidine is CCCCO[C@@H]1CN[C@H](CCCC)C1.
What is the InChIKey of (2R,4S)-4-butoxy-2-butylpyrrolidine?
The InChIKey is QSJQWJAOPJHBAZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H25NO/c1-3-5-7-11-9-12(10-13-11)14-8-6-4-2/h11-13H,3-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (2R,4S)-4-butoxy-2-butylpyrrolidine?
(2R,4S)-4-butoxy-2-butylpyrrolidine has a molecular weight of 199.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-butoxy-2-butylpyrrolidine is sourced from PubChem (CID 99994485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).