(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid

C15H22N4O3 — CID 97122700

IUPAC(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid
SMILESCC(C)=CC[C@]1(C(=O)O)CCCN(C(=O)Cn2nccn2)C1
InChIInChI=1S/C15H22N4O3/c1-12(2)4-6-15(14(21)22)5-3-9-18(11-15)13(20)10-19-16-7-8-17-19/h4,7-8H,3,5-6,9-11H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyZYCADTDYNIMORN-OAHLLOKOSA-N
MW306.37 g/mol
LogP1.33
Rot. Bonds5

About (3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid

(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 97122700) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID97122700
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid
SMILESCC(C)=CC[C@]1(C(=O)O)CCCN(C(=O)Cn2nccn2)C1
InChIInChI=1S/C15H22N4O3/c1-12(2)4-6-15(14(21)22)5-3-9-18(11-15)13(20)10-19-16-7-8-17-19/h4,7-8H,3,5-6,9-11H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyZYCADTDYNIMORN-OAHLLOKOSA-N
XLogP1.33
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 72929349
(3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 97154272
3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 86283128
1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72894630
1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 70717173
(3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid
CID 97115546
(3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 97119130
3-propyl-1-[2-(triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 115348165
3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 63134195
1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 72907139
3-ethyl-1-[2-(tetrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 63134611

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid (CID 97122700) is (3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid is CC(C)=CC[C@]1(C(=O)O)CCCN(C(=O)Cn2nccn2)C1.
What is the InChIKey of (3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is ZYCADTDYNIMORN-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-12(2)4-6-15(14(21)22)5-3-9-18(11-15)13(20)10-19-16-7-8-17-19/h4,7-8H,3,5-6,9-11H2,1-2H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid?
(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97122700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).