3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid

C11H21NO3 — CID 174164537

IUPAC3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid
SMILESCCCN1CC[C@H](COCCC(=O)O)C1
InChIInChI=1S/C11H21NO3/c1-2-5-12-6-3-10(8-12)9-15-7-4-11(13)14/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyKSTBLVBOIVCPCZ-JTQLQIEISA-N
MW215.29 g/mol
LogP1.21
Rot. Bonds7

About 3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid

3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid (PubChem CID 174164537) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid
PubChem CID174164537
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid
SMILESCCCN1CC[C@H](COCCC(=O)O)C1
InChIInChI=1S/C11H21NO3/c1-2-5-12-6-3-10(8-12)9-15-7-4-11(13)14/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyKSTBLVBOIVCPCZ-JTQLQIEISA-N
XLogP1.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.21
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid (CID 174164537) is 3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid is CCCN1CC[C@H](COCCC(=O)O)C1.
What is the InChIKey of 3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid?
The InChIKey is KSTBLVBOIVCPCZ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NO3/c1-2-5-12-6-3-10(8-12)9-15-7-4-11(13)14/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of 3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid?
3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-propylpyrrolidin-3-yl]methoxy]propanoic acid is sourced from PubChem (CID 174164537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).