(2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine

C11H23NO — CID 99994491

IUPAC(2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine
SMILESCCCCO[C@@H]1CN[C@H](C(C)C)C1
InChIInChI=1S/C11H23NO/c1-4-5-6-13-10-7-11(9(2)3)12-8-10/h9-12H,4-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyJUMFSQOGSNWFSI-QWRGUYRKSA-N
MW185.31 g/mol
LogP2.19
Rot. Bonds5

About (2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine

(2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine (PubChem CID 99994491) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is (2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine
PubChem CID99994491
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name(2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine
SMILESCCCCO[C@@H]1CN[C@H](C(C)C)C1
InChIInChI=1S/C11H23NO/c1-4-5-6-13-10-7-11(9(2)3)12-8-10/h9-12H,4-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyJUMFSQOGSNWFSI-QWRGUYRKSA-N
XLogP2.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.19
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

(2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine
CID 99994737
(2R,4S)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidine
CID 99994884
(2S,4S)-4-butoxy-2-ethylpyrrolidine
CID 99994451
4-butoxy-2-propylpyrrolidine
CID 102568603
(2R,4S)-4-butoxy-2-butylpyrrolidine
CID 99994485
(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
CID 126667812
2-propan-2-yl-4-propan-2-yloxypyrrolidine
CID 102568611
[(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol
CID 155531919
(2R,4S)-2-butyl-4-(2-methylpropoxy)pyrrolidine
CID 99994645
4-phenylmethoxy-2-propan-2-ylpyrrolidine
CID 23588974
[(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride
CID 155531918
(2S,4R)-2-ethyl-4-propoxypyrrolidine
CID 99994381

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine?
The IUPAC name of (2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine (CID 99994491) is (2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine.
What is the SMILES notation for (2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine?
The canonical SMILES for (2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine is CCCCO[C@@H]1CN[C@H](C(C)C)C1.
What is the InChIKey of (2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine?
The InChIKey is JUMFSQOGSNWFSI-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H23NO/c1-4-5-6-13-10-7-11(9(2)3)12-8-10/h9-12H,4-8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine?
(2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine has a molecular weight of 185.31 g/mol, XLogP of 2.19, 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-propan-2-ylpyrrolidine is sourced from PubChem (CID 99994491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).