(3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid

C18H22N4O3 — CID 129470085

IUPAC(3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid
SMILESCc1c(CC(=O)N2CCC[C@@](C)(C(=O)O)C2)nnn1-c1ccccc1
InChIInChI=1S/C18H22N4O3/c1-13-15(19-20-22(13)14-7-4-3-5-8-14)11-16(23)21-10-6-9-18(2,12-21)17(24)25/h3-5,7-8H,6,9-12H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyWOWARWHIOKSFTC-GOSISDBHSA-N
MW342.40 g/mol
LogP1.83
Rot. Bonds4

About (3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid

(3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 129470085) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID129470085
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid
SMILESCc1c(CC(=O)N2CCC[C@@](C)(C(=O)O)C2)nnn1-c1ccccc1
InChIInChI=1S/C18H22N4O3/c1-13-15(19-20-22(13)14-7-4-3-5-8-14)11-16(23)21-10-6-9-18(2,12-21)17(24)25/h3-5,7-8H,6,9-12H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyWOWARWHIOKSFTC-GOSISDBHSA-N
XLogP1.83
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119259005
(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698663
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 125135379
1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 77085622
2-[(2R)-4-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 125132186
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 119540826
1-(2,4-dimethylpiperazin-1-yl)-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 71877360
1-[(2R)-2,4-dimethylpiperazin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 97066772
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873
3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid
CID 63133590
N-[1-(aminomethyl)cyclopentyl]-2-(5-methyl-1-phenyltriazol-4-yl)acetamide;hydrochloride
CID 119567001
1-(3-methylmorpholin-4-yl)-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 56819557

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid (CID 129470085) is (3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid is Cc1c(CC(=O)N2CCC[C@@](C)(C(=O)O)C2)nnn1-c1ccccc1.
What is the InChIKey of (3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is WOWARWHIOKSFTC-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-15(19-20-22(13)14-7-4-3-5-8-14)11-16(23)21-10-6-9-18(2,12-21)17(24)25/h3-5,7-8H,6,9-12H2,1-2H3,(H,24,25)/t18-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid?
(3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 129470085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).