(2S,4S)-4-butoxy-2-ethylpyrrolidine

C10H21NO — CID 99994451

IUPAC(2S,4S)-4-butoxy-2-ethylpyrrolidine
SMILESCCCCO[C@@H]1CN[C@@H](CC)C1
InChIInChI=1S/C10H21NO/c1-3-5-6-12-10-7-9(4-2)11-8-10/h9-11H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyOYZPEMRXIPAWDG-UWVGGRQHSA-N
MW171.28 g/mol
LogP1.94
Rot. Bonds5

About (2S,4S)-4-butoxy-2-ethylpyrrolidine

(2S,4S)-4-butoxy-2-ethylpyrrolidine (PubChem CID 99994451) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is (2S,4S)-4-butoxy-2-ethylpyrrolidine.

Molecular Properties

Compound Name(2S,4S)-4-butoxy-2-ethylpyrrolidine
PubChem CID99994451
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name(2S,4S)-4-butoxy-2-ethylpyrrolidine
SMILESCCCCO[C@@H]1CN[C@@H](CC)C1
InChIInChI=1S/C10H21NO/c1-3-5-6-12-10-7-9(4-2)11-8-10/h9-11H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyOYZPEMRXIPAWDG-UWVGGRQHSA-N
XLogP1.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 51.94
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

(2S,4R)-2-ethyl-4-propoxypyrrolidine
CID 99994381
4-butoxy-2-propylpyrrolidine
CID 102568603
(2R,4S)-4-butoxy-2-butylpyrrolidine
CID 99994485
(2S,4S)-2-ethyl-4-(2-methoxyethoxy)pyrrolidine
CID 99994845
[(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
(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
CID 126667812
(2S,4R)-2-butyl-4-ethoxypyrrolidine
CID 99994328
(2R,4S)-2-butyl-4-(2-methylpropoxy)pyrrolidine
CID 99994645
(2S,4S)-4-ethoxy-2-propylpyrrolidine
CID 99994308
(2R,4R)-2-ethyl-4-phenylmethoxypyrrolidine
CID 71204325

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-butoxy-2-ethylpyrrolidine?
The IUPAC name of (2S,4S)-4-butoxy-2-ethylpyrrolidine (CID 99994451) is (2S,4S)-4-butoxy-2-ethylpyrrolidine.
What is the SMILES notation for (2S,4S)-4-butoxy-2-ethylpyrrolidine?
The canonical SMILES for (2S,4S)-4-butoxy-2-ethylpyrrolidine is CCCCO[C@@H]1CN[C@@H](CC)C1.
What is the InChIKey of (2S,4S)-4-butoxy-2-ethylpyrrolidine?
The InChIKey is OYZPEMRXIPAWDG-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H21NO/c1-3-5-6-12-10-7-9(4-2)11-8-10/h9-11H,3-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-butoxy-2-ethylpyrrolidine?
(2S,4S)-4-butoxy-2-ethylpyrrolidine has a molecular weight of 171.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-butoxy-2-ethylpyrrolidine is sourced from PubChem (CID 99994451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).