3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid

C13H25NO4 — CID 97125742

IUPAC3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid
SMILESCOCCC[C@]1(CO)CCCN(CCC(=O)O)C1
InChIInChI=1S/C13H25NO4/c1-18-9-3-6-13(11-15)5-2-7-14(10-13)8-4-12(16)17/h15H,2-11H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyLBTRGMPOFORXHM-CYBMUJFWSA-N
MW259.35 g/mol
LogP0.96
Rot. Bonds8

About 3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid

3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid (PubChem CID 97125742) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid
PubChem CID97125742
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid
SMILESCOCCC[C@]1(CO)CCCN(CCC(=O)O)C1
InChIInChI=1S/C13H25NO4/c1-18-9-3-6-13(11-15)5-2-7-14(10-13)8-4-12(16)17/h15H,2-11H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyLBTRGMPOFORXHM-CYBMUJFWSA-N
XLogP0.96
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
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-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid (CID 97125742) is 3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid is COCCC[C@]1(CO)CCCN(CCC(=O)O)C1.
What is the InChIKey of 3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid?
The InChIKey is LBTRGMPOFORXHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H25NO4/c1-18-9-3-6-13(11-15)5-2-7-14(10-13)8-4-12(16)17/h15H,2-11H2,1H3,(H,16,17)/t13-/m1/s1.
What are the key properties of 3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid?
3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 97125742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).