3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid

C22H25NO5 — CID 22127935

IUPAC3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(OC/C=C/COc3ccccc3)cc2)C(O)C1
InChIInChI=1S/C22H25NO5/c24-21-16-23(22(25)26)13-12-20(21)17-8-10-19(11-9-17)28-15-5-4-14-27-18-6-2-1-3-7-18/h1-11,20-21,24H,12-16H2,(H,25,26)/b5-4+
InChIKeyAQIVPURQWULFDQ-SNAWJCMRSA-N
MW383.44 g/mol
LogP3.53
Rot. Bonds7

About 3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid

3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 22127935) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid
PubChem CID22127935
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(OC/C=C/COc3ccccc3)cc2)C(O)C1
InChIInChI=1S/C22H25NO5/c24-21-16-23(22(25)26)13-12-20(21)17-8-10-19(11-9-17)28-15-5-4-14-27-18-6-2-1-3-7-18/h1-11,20-21,24H,12-16H2,(H,25,26)/b5-4+
InChIKeyAQIVPURQWULFDQ-SNAWJCMRSA-N
XLogP3.53
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one
CID 50983338
3-hydroxy-4-naphthalen-2-ylpiperidine-1-carboxylic acid
CID 22127361
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
3-hydroxy-4-pyridin-3-ylpiperidine-1-carboxylic acid
CID 22126635
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
CID 22127932
4-hydroxy-3-[(2-phenoxyacetyl)amino]piperidine-1-carboxylic acid
CID 123895994
tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566636
3-amino-4-phenylpiperidine-1-carboxylic acid
CID 77267907
tert-butyl 3-hydroxy-4-[4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate
CID 54505547
tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate
CID 139787582
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid (CID 22127935) is 3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc(OC/C=C/COc3ccccc3)cc2)C(O)C1.
What is the InChIKey of 3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid?
The InChIKey is AQIVPURQWULFDQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H25NO5/c24-21-16-23(22(25)26)13-12-20(21)17-8-10-19(11-9-17)28-15-5-4-14-27-18-6-2-1-3-7-18/h1-11,20-21,24H,12-16H2,(H,25,26)/b5-4+.
What are the key properties of 3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid?
3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22127935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).