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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Related Compounds

1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one
CID 69021166
2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021316
2-[4-[2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021321
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
CID 67359668
7-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 58804759
(6R)-6-[(3S)-3-hydroxy-4-phenylbutyl]-1-[6-(5H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11395460
7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid
CID 58828555
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804827
3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid
CID 58770083
2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid
CID 58804773
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268

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).