2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one

C14H28N2O2 — CID 21252062

IUPAC2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one
SMILESCCCCCCOC(C)C(N)C(=O)N1CCCC1
InChIInChI=1S/C14H28N2O2/c1-3-4-5-8-11-18-12(2)13(15)14(17)16-9-6-7-10-16/h12-13H,3-11,15H2,1-2H3
InChIKeyXJROKKLKZLLTHG-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.92
Rot. Bonds8

About 2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one

2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 21252062) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one
PubChem CID21252062
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one
SMILESCCCCCCOC(C)C(N)C(=O)N1CCCC1
InChIInChI=1S/C14H28N2O2/c1-3-4-5-8-11-18-12(2)13(15)14(17)16-9-6-7-10-16/h12-13H,3-11,15H2,1-2H3
InChIKeyXJROKKLKZLLTHG-UHFFFAOYSA-N
XLogP1.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-octoxybutan-2-ol
CID 54496266
2-octoxypentan-3-amine
CID 43127877
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate
CID 86655157
3-pentoxybutan-2-amine
CID 61352378
ethyl 2-methyl-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 135193493
tetradecyl (2S,3R)-2-amino-3-methylpentanoate
CID 6451751
dodecyl (2S)-2-amino-3-methylpentanoate
CID 88628969
methyl 2-hydroxy-3-octadecoxybutanoate
CID 175428260
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
dodecyl 2-methylhexanoate
CID 20682052
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one (CID 21252062) is 2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one is CCCCCCOC(C)C(N)C(=O)N1CCCC1.
What is the InChIKey of 2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is XJROKKLKZLLTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-3-4-5-8-11-18-12(2)13(15)14(17)16-9-6-7-10-16/h12-13H,3-11,15H2,1-2H3.
What are the key properties of 2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one?
2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 256.39 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hexoxy-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 21252062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).