1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid

C13H21N5O3 — CID 122089621

IUPAC1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)n1cnc(NC(=O)N2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C13H21N5O3/c1-13(2,3)18-8-14-11(16-18)15-12(21)17-6-4-5-9(7-17)10(19)20/h8-9H,4-7H2,1-3H3,(H,19,20)(H,15,16,21)
InChIKeySOPQPBPNHCDXKU-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.36
Rot. Bonds2

About 1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid

1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122089621) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122089621
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)n1cnc(NC(=O)N2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C13H21N5O3/c1-13(2,3)18-8-14-11(16-18)15-12(21)17-6-4-5-9(7-17)10(19)20/h8-9H,4-7H2,1-3H3,(H,19,20)(H,15,16,21)
InChIKeySOPQPBPNHCDXKU-UHFFFAOYSA-N
XLogP1.36
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-cyclohexyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122089762
N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide
CID 128621030
1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122079257
1-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122079292
1-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122092513
(3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide
CID 138028201
1-[(2-methylpyrimidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122089896
(3S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81118220
(3R)-1-[(1-methylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81120044
1-[(1-methylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 43535289
1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087120
1-[(2-methyl-4-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
CID 122088415

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid (CID 122089621) is 1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid is CC(C)(C)n1cnc(NC(=O)N2CCCC(C(=O)O)C2)n1.
What is the InChIKey of 1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is SOPQPBPNHCDXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-13(2,3)18-8-14-11(16-18)15-12(21)17-6-4-5-9(7-17)10(19)20/h8-9H,4-7H2,1-3H3,(H,19,20)(H,15,16,21).
What are the key properties of 1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid?
1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122089621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).