3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid

C24H27NO5 — CID 160966075

IUPAC3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid
SMILESCC(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccccc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H27NO5/c1-17(26)25-15-6-5-12-21(25)24(29)30-22(14-13-18-8-3-2-4-9-18)19-10-7-11-20(16-19)23(27)28/h2-4,7-11,16,21-22H,5-6,12-15H2,1H3,(H,27,28)/t21-,22?/m0/s1
InChIKeyKJSYNMGZCSTBEO-HMTLIYDFSA-N
MW409.48 g/mol
LogP4.00
Rot. Bonds7

About 3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid

3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid (PubChem CID 160966075) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid
PubChem CID160966075
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid
SMILESCC(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccccc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H27NO5/c1-17(26)25-15-6-5-12-21(25)24(29)30-22(14-13-18-8-3-2-4-9-18)19-10-7-11-20(16-19)23(27)28/h2-4,7-11,16,21-22H,5-6,12-15H2,1H3,(H,27,28)/t21-,22?/m0/s1
InChIKeyKJSYNMGZCSTBEO-HMTLIYDFSA-N
XLogP4.00
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
CID 10836057
2-[3-[3-(4-acetyloxyphenyl)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 59042426
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid
CID 59918773
[(1R)-1,3-diphenylpropyl] 1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
CID 67632989
1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
CID 67575282
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 56940721
[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate
CID 162647919
O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate
CID 87713844
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-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 54199212
[3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 163744706

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid?
The IUPAC name of 3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid (CID 160966075) is 3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid.
What is the SMILES notation for 3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid?
The canonical SMILES for 3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid is CC(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccccc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid?
The InChIKey is KJSYNMGZCSTBEO-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H27NO5/c1-17(26)25-15-6-5-12-21(25)24(29)30-22(14-13-18-8-3-2-4-9-18)19-10-7-11-20(16-19)23(27)28/h2-4,7-11,16,21-22H,5-6,12-15H2,1H3,(H,27,28)/t21-,22?/m0/s1.
What are the key properties of 3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid?
3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid has a molecular weight of 409.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid is sourced from PubChem (CID 160966075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).