(E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid

C17H23NO3 — CID 51673713

IUPAC(E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1CN1CCCC[C@H]1C
InChIInChI=1S/C17H23NO3/c1-13-5-3-4-10-18(13)12-15-11-14(7-9-17(19)20)6-8-16(15)21-2/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,19,20)/b9-7+/t13-/m1/s1
InChIKeyRTOZCLWZMGDZBM-BUUCAEBMSA-N
MW289.38 g/mol
LogP3.17
Rot. Bonds5

About (E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 51673713) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID51673713
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1CN1CCCC[C@H]1C
InChIInChI=1S/C17H23NO3/c1-13-5-3-4-10-18(13)12-15-11-14(7-9-17(19)20)6-8-16(15)21-2/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,19,20)/b9-7+/t13-/m1/s1
InChIKeyRTOZCLWZMGDZBM-BUUCAEBMSA-N
XLogP3.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 62018782
3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 76908216
3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79709395
[4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methanol
CID 62017644
1-[(2,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745083
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
3-[(2,4-dimethylpiperidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62330700
2-(2-methoxyphenyl)-N-[[2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]acetamide
CID 51947454
3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76936253
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid (CID 51673713) is (E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1CN1CCCC[C@H]1C.
What is the InChIKey of (E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is RTOZCLWZMGDZBM-BUUCAEBMSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-5-3-4-10-18(13)12-15-11-14(7-9-17(19)20)6-8-16(15)21-2/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,19,20)/b9-7+/t13-/m1/s1.
What are the key properties of (E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 51673713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).