3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid

C23H27NO5 — CID 97194543

IUPAC3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid
SMILESCCOCCOc1ccccc1C(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C23H27NO5/c1-2-28-13-14-29-21-11-4-3-10-20(21)22(25)24-12-6-9-19(16-24)17-7-5-8-18(15-17)23(26)27/h3-5,7-8,10-11,15,19H,2,6,9,12-14,16H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyJDFHQCLPJHTJOK-IBGZPJMESA-N
MW397.47 g/mol
LogP3.82
Rot. Bonds8

About 3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid

3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid (PubChem CID 97194543) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid
PubChem CID97194543
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid
SMILESCCOCCOc1ccccc1C(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C23H27NO5/c1-2-28-13-14-29-21-11-4-3-10-20(21)22(25)24-12-6-9-19(16-24)17-7-5-8-18(15-17)23(26)27/h3-5,7-8,10-11,15,19H,2,6,9,12-14,16H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyJDFHQCLPJHTJOK-IBGZPJMESA-N
XLogP3.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-ethoxyethoxy)benzoyl]morpholine-2-carboxylic acid
CID 119238984
3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97200974
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458
(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953153
3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72896375
3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97205189
3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid
CID 97202777
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
(2-ethoxy-3-pyridinyl)-(3-phenylazepan-1-yl)methanone
CID 121146196
3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97191115
3-[(3S)-1-benzoylpiperidin-3-yl]-N-[(2-methoxyphenyl)methyl]benzamide
CID 92872473

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid (CID 97194543) is 3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid is CCOCCOc1ccccc1C(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid?
The InChIKey is JDFHQCLPJHTJOK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27NO5/c1-2-28-13-14-29-21-11-4-3-10-20(21)22(25)24-12-6-9-19(16-24)17-7-5-8-18(15-17)23(26)27/h3-5,7-8,10-11,15,19H,2,6,9,12-14,16H2,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of 3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid?
3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid has a molecular weight of 397.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97194543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).