3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid

C17H23NO3 — CID 76908365

IUPAC3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1CN1CCCCC1CCO
InChIInChI=1S/C17H23NO3/c19-12-10-16-7-3-4-11-18(16)13-15-6-2-1-5-14(15)8-9-17(20)21/h1-2,5-6,8-9,16,19H,3-4,7,10-13H2,(H,20,21)
InChIKeySIDCMFNJVMPCRC-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.52
Rot. Bonds6

About 3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid

3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 76908365) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID76908365
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1CN1CCCCC1CCO
InChIInChI=1S/C17H23NO3/c19-12-10-16-7-3-4-11-18(16)13-15-6-2-1-5-14(15)8-9-17(20)21/h1-2,5-6,8-9,16,19H,3-4,7,10-13H2,(H,20,21)
InChIKeySIDCMFNJVMPCRC-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76909432
2-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 105345630
(E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 60743174
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]ethanol
CID 113345056
1-(2-fluorophenyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]propan-2-one
CID 62052719
(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637205
2-(1-benzylpyrrolidin-2-yl)ethanol;ethane
CID 142002278
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206
N-ethyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-phenylacetamide
CID 60690329
3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979609
3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76987316
2-fluoro-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103886136

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid (CID 76908365) is 3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccccc1CN1CCCCC1CCO.
What is the InChIKey of 3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is SIDCMFNJVMPCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-12-10-16-7-3-4-11-18(16)13-15-6-2-1-5-14(15)8-9-17(20)21/h1-2,5-6,8-9,16,19H,3-4,7,10-13H2,(H,20,21).
What are the key properties of 3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).