(E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid

C17H23NO3 — CID 18372384

IUPAC(E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1CC(O)CN1CCCCC1
InChIInChI=1S/C17H23NO3/c19-16(13-18-10-4-1-5-11-18)12-15-7-3-2-6-14(15)8-9-17(20)21/h2-3,6-9,16,19H,1,4-5,10-13H2,(H,20,21)/b9-8+
InChIKeySATYSBRCMUAJMO-CMDGGOBGSA-N
MW289.38 g/mol
LogP2.17
Rot. Bonds6

About (E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid

(E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid (PubChem CID 18372384) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid
PubChem CID18372384
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1CC(O)CN1CCCCC1
InChIInChI=1S/C17H23NO3/c19-16(13-18-10-4-1-5-11-18)12-15-7-3-2-6-14(15)8-9-17(20)21/h2-3,6-9,16,19H,1,4-5,10-13H2,(H,20,21)/b9-8+
InChIKeySATYSBRCMUAJMO-CMDGGOBGSA-N
XLogP2.17
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979609
(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid
CID 170863220
3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77002011
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 115966742
4-phenyl-1-piperidin-1-ylbutan-2-ol
CID 57323966
1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 88749076
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
(E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid
CID 18765885
3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76987316

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid (CID 18372384) is (E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1CC(O)CN1CCCCC1.
What is the InChIKey of (E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid?
The InChIKey is SATYSBRCMUAJMO-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H23NO3/c19-16(13-18-10-4-1-5-11-18)12-15-7-3-2-6-14(15)8-9-17(20)21/h2-3,6-9,16,19H,1,4-5,10-13H2,(H,20,21)/b9-8+.
What are the key properties of (E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 18372384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).