3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid

C13H21N5O3 — CID 106283369

IUPAC3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid
SMILESCC(NC(=O)N1CCCC(C)(C)C1C(=O)O)c1ncn[nH]1
InChIInChI=1S/C13H21N5O3/c1-8(10-14-7-15-17-10)16-12(21)18-6-4-5-13(2,3)9(18)11(19)20/h7-9H,4-6H2,1-3H3,(H,16,21)(H,19,20)(H,14,15,17)
InChIKeyWNJGESUIHOPEIA-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.15
Rot. Bonds3

About 3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid

3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid (PubChem CID 106283369) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid
PubChem CID106283369
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid
SMILESCC(NC(=O)N1CCCC(C)(C)C1C(=O)O)c1ncn[nH]1
InChIInChI=1S/C13H21N5O3/c1-8(10-14-7-15-17-10)16-12(21)18-6-4-5-13(2,3)9(18)11(19)20/h7-9H,4-6H2,1-3H3,(H,16,21)(H,19,20)(H,14,15,17)
InChIKeyWNJGESUIHOPEIA-UHFFFAOYSA-N
XLogP1.15
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid
CID 78947631
(2S)-6-amino-2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid
CID 153724138
1-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 55038109
2-cyclohexyl-2-(1H-1,2,4-triazole-5-carbonylamino)acetic acid
CID 55244825
3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]propanoic acid
CID 55245021
4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
CID 55245398
2-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid
CID 62117205
(2S,3S)-3-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid
CID 62118142
(2R)-4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid
CID 62118145
1-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 62119066
1-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 62119072
2-Cyclohexyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]acetic acid
CID 62119249

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of 3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid (CID 106283369) is 3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid is CC(NC(=O)N1CCCC(C)(C)C1C(=O)O)c1ncn[nH]1.
What is the InChIKey of 3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid?
The InChIKey is WNJGESUIHOPEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-8(10-14-7-15-17-10)16-12(21)18-6-4-5-13(2,3)9(18)11(19)20/h7-9H,4-6H2,1-3H3,(H,16,21)(H,19,20)(H,14,15,17).
What are the key properties of 3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid?
3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 106283369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).