3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

C17H23NO2 — CID 76908606

IUPAC3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CCCC(C)N1Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H23NO2/c1-13-4-3-5-14(2)18(13)12-16-8-6-15(7-9-16)10-11-17(19)20/h6-11,13-14H,3-5,12H2,1-2H3,(H,19,20)
InChIKeyREXNXSGHKUOVSR-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.55
Rot. Bonds4

About 3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76908606) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76908606
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CCCC(C)N1Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H23NO2/c1-13-4-3-5-14(2)18(13)12-16-8-6-15(7-9-16)10-11-17(19)20/h6-11,13-14H,3-5,12H2,1-2H3,(H,19,20)
InChIKeyREXNXSGHKUOVSR-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]prop-2-enoic acid
CID 115561317
(E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 109375335
(E)-3-[4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 62964340
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid
CID 105346217
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637205
3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid
CID 79589328
2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]acetohydrazide
CID 105352123
4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline
CID 1084714
3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912098
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76908606) is 3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is CC1CCCC(C)N1Cc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is REXNXSGHKUOVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-4-3-5-14(2)18(13)12-16-8-6-15(7-9-16)10-11-17(19)20/h6-11,13-14H,3-5,12H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).