3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid

C15H29NO4 — CID 146175339

IUPAC3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid
SMILESCC(CCOC[C@@H]1CCN(C(C)C)C1)OCCC(=O)O
InChIInChI=1S/C15H29NO4/c1-12(2)16-7-4-14(10-16)11-19-8-5-13(3)20-9-6-15(17)18/h12-14H,4-11H2,1-3H3,(H,17,18)/t13?,14-/m1/s1
InChIKeyAWRULRDFRLIPGW-ARLHGKGLSA-N
MW287.40 g/mol
LogP2.00
Rot. Bonds10

About 3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid

3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid (PubChem CID 146175339) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid
PubChem CID146175339
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid
SMILESCC(CCOC[C@@H]1CCN(C(C)C)C1)OCCC(=O)O
InChIInChI=1S/C15H29NO4/c1-12(2)16-7-4-14(10-16)11-19-8-5-13(3)20-9-6-15(17)18/h12-14H,4-11H2,1-3H3,(H,17,18)/t13?,14-/m1/s1
InChIKeyAWRULRDFRLIPGW-ARLHGKGLSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid?
The IUPAC name of 3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid (CID 146175339) is 3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid.
What is the SMILES notation for 3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid?
The canonical SMILES for 3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid is CC(CCOC[C@@H]1CCN(C(C)C)C1)OCCC(=O)O.
What is the InChIKey of 3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid?
The InChIKey is AWRULRDFRLIPGW-ARLHGKGLSA-N. The full InChI is InChI=1S/C15H29NO4/c1-12(2)16-7-4-14(10-16)11-19-8-5-13(3)20-9-6-15(17)18/h12-14H,4-11H2,1-3H3,(H,17,18)/t13?,14-/m1/s1.
What are the key properties of 3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid?
3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid has a molecular weight of 287.40 g/mol, XLogP of 2.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]butan-2-yloxy]propanoic acid is sourced from PubChem (CID 146175339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).