2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

C27H31NO8 — CID 59042426

IUPAC2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
SMILESCC(=O)Oc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(C)=O)c2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C27H31NO8/c1-18(29)28-15-4-3-8-24(28)27(33)36-25(21-6-5-7-23(16-21)34-17-26(31)32)14-11-20-9-12-22(13-10-20)35-19(2)30/h5-7,9-10,12-13,16,24-25H,3-4,8,11,14-15,17H2,1-2H3,(H,31,32)/t24-,25?/m0/s1
InChIKeyRXWNRYMLAHBXRY-SKCDSABHSA-N
MW497.54 g/mol
LogP3.69
Rot. Bonds10

About 2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (PubChem CID 59042426) has the molecular formula C27H31NO8 and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
PubChem CID59042426
Molecular FormulaC27H31NO8
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Name2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
SMILESCC(=O)Oc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(C)=O)c2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C27H31NO8/c1-18(29)28-15-4-3-8-24(28)27(33)36-25(21-6-5-7-23(16-21)34-17-26(31)32)14-11-20-9-12-22(13-10-20)35-19(2)30/h5-7,9-10,12-13,16,24-25H,3-4,8,11,14-15,17H2,1-2H3,(H,31,32)/t24-,25?/m0/s1
InChIKeyRXWNRYMLAHBXRY-SKCDSABHSA-N
XLogP3.69
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid
CID 59918773
3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid
CID 160966075
2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 122217038
2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 54199212
2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 71612229
2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 54461794
2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 74984532
2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2R)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 10818528
2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 158011230
acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide
CID 144808960
2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 146352436
2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid
CID 69000981

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (CID 59042426) is 2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is CC(=O)Oc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(C)=O)c2cccc(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?
The InChIKey is RXWNRYMLAHBXRY-SKCDSABHSA-N. The full InChI is InChI=1S/C27H31NO8/c1-18(29)28-15-4-3-8-24(28)27(33)36-25(21-6-5-7-23(16-21)34-17-26(31)32)14-11-20-9-12-22(13-10-20)35-19(2)30/h5-7,9-10,12-13,16,24-25H,3-4,8,11,14-15,17H2,1-2H3,(H,31,32)/t24-,25?/m0/s1.
What are the key properties of 2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?
2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid has a molecular weight of 497.54 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is sourced from PubChem (CID 59042426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).