1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

C20H27NO4 — CID 72929349

IUPAC1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)Cc2ccc(CO)cc2)C1
InChIInChI=1S/C20H27NO4/c1-15(2)8-10-20(19(24)25)9-3-11-21(14-20)18(23)12-16-4-6-17(13-22)7-5-16/h4-8,22H,3,9-14H2,1-2H3,(H,24,25)
InChIKeyREJGKPJOLFPPEM-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.77
Rot. Bonds6

About 1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (PubChem CID 72929349) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
PubChem CID72929349
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)Cc2ccc(CO)cc2)C1
InChIInChI=1S/C20H27NO4/c1-15(2)8-10-20(19(24)25)9-3-11-21(14-20)18(23)12-16-4-6-17(13-22)7-5-16/h4-8,22H,3,9-14H2,1-2H3,(H,24,25)
InChIKeyREJGKPJOLFPPEM-UHFFFAOYSA-N
XLogP2.77
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 97140635
(3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 97154272
(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 97122700
3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
CID 63134440
3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 86283128
3-hydroxy-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 146130229
(3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid
CID 97115546
1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134622
1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63146503
1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72894002
3-ethyl-1-[2-(2-hydroxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 80722620
1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 70717173

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (CID 72929349) is 1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is CC(C)=CCC1(C(=O)O)CCCN(C(=O)Cc2ccc(CO)cc2)C1.
What is the InChIKey of 1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The InChIKey is REJGKPJOLFPPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-15(2)8-10-20(19(24)25)9-3-11-21(14-20)18(23)12-16-4-6-17(13-22)7-5-16/h4-8,22H,3,9-14H2,1-2H3,(H,24,25).
What are the key properties of 1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 72929349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).