butyl (2S)-2-pyrrolidin-1-ylpropanoate

C11H21NO2 — CID 138968320

IUPACbutyl (2S)-2-pyrrolidin-1-ylpropanoate
SMILESCCCCOC(=O)[C@H](C)N1CCCC1
InChIInChI=1S/C11H21NO2/c1-3-4-9-14-11(13)10(2)12-7-5-6-8-12/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyLBHOMROVRTZSBP-JTQLQIEISA-N
MW199.29 g/mol
LogP1.81
Rot. Bonds5

About butyl (2S)-2-pyrrolidin-1-ylpropanoate

butyl (2S)-2-pyrrolidin-1-ylpropanoate (PubChem CID 138968320) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is butyl (2S)-2-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Namebutyl (2S)-2-pyrrolidin-1-ylpropanoate
PubChem CID138968320
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namebutyl (2S)-2-pyrrolidin-1-ylpropanoate
SMILESCCCCOC(=O)[C@H](C)N1CCCC1
InChIInChI=1S/C11H21NO2/c1-3-4-9-14-11(13)10(2)12-7-5-6-8-12/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyLBHOMROVRTZSBP-JTQLQIEISA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 butyl (2S)-2-pyrrolidin-1-ylpropanoate?
The IUPAC name of butyl (2S)-2-pyrrolidin-1-ylpropanoate (CID 138968320) is butyl (2S)-2-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for butyl (2S)-2-pyrrolidin-1-ylpropanoate?
The canonical SMILES for butyl (2S)-2-pyrrolidin-1-ylpropanoate is CCCCOC(=O)[C@H](C)N1CCCC1.
What is the InChIKey of butyl (2S)-2-pyrrolidin-1-ylpropanoate?
The InChIKey is LBHOMROVRTZSBP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-4-9-14-11(13)10(2)12-7-5-6-8-12/h10H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of butyl (2S)-2-pyrrolidin-1-ylpropanoate?
butyl (2S)-2-pyrrolidin-1-ylpropanoate has a molecular weight of 199.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 138968320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).