3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid

C21H31NO5 — CID 58804767

IUPAC3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
SMILESO=C(O)CCOCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1ccccc1
InChIInChI=1S/C21H31NO5/c23-19(16-17-6-2-1-3-7-17)11-10-18-8-4-9-20(24)22(18)13-5-14-27-15-12-21(25)26/h1-3,6-7,18-19,23H,4-5,8-16H2,(H,25,26)/t18-,19?/m1/s1
InChIKeyVVJYPLPBUINGPS-MRTLOADZSA-N
MW377.48 g/mol
LogP2.63
Rot. Bonds12

About 3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid

3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid (PubChem CID 58804767) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
PubChem CID58804767
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
SMILESO=C(O)CCOCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1ccccc1
InChIInChI=1S/C21H31NO5/c23-19(16-17-6-2-1-3-7-17)11-10-18-8-4-9-20(24)22(18)13-5-14-27-15-12-21(25)26/h1-3,6-7,18-19,23H,4-5,8-16H2,(H,25,26)/t18-,19?/m1/s1
InChIKeyVVJYPLPBUINGPS-MRTLOADZSA-N
XLogP2.63
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.63
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-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid?
The IUPAC name of 3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid (CID 58804767) is 3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid?
The canonical SMILES for 3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid is O=C(O)CCOCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1ccccc1.
What is the InChIKey of 3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid?
The InChIKey is VVJYPLPBUINGPS-MRTLOADZSA-N. The full InChI is InChI=1S/C21H31NO5/c23-19(16-17-6-2-1-3-7-17)11-10-18-8-4-9-20(24)22(18)13-5-14-27-15-12-21(25)26/h1-3,6-7,18-19,23H,4-5,8-16H2,(H,25,26)/t18-,19?/m1/s1.
What are the key properties of 3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid?
3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid has a molecular weight of 377.48 g/mol, XLogP of 2.63, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid is sourced from PubChem (CID 58804767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).