3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid

C13H16BrN5O2 — CID 140792517

IUPAC3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCC(C)C(C(=O)O)(c1ccccn1)C(C)(Br)c1nn[nH]n1
InChIInChI=1S/C13H16BrN5O2/c1-8(2)13(11(20)21,9-6-4-5-7-15-9)12(3,14)10-16-18-19-17-10/h4-8H,1-3H3,(H,20,21)(H,16,17,18,19)
InChIKeyTYDVZBKDWVOXDX-UHFFFAOYSA-N
MW354.21 g/mol
LogP1.88
Rot. Bonds5

About 3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid

3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 140792517) has the molecular formula C13H16BrN5O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is 3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
PubChem CID140792517
Molecular FormulaC13H16BrN5O2
Molecular Weight354.21 g/mol
Exact Mass353.05
IUPAC Name3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCC(C)C(C(=O)O)(c1ccccn1)C(C)(Br)c1nn[nH]n1
InChIInChI=1S/C13H16BrN5O2/c1-8(2)13(11(20)21,9-6-4-5-7-15-9)12(3,14)10-16-18-19-17-10/h4-8H,1-3H3,(H,20,21)(H,16,17,18,19)
InChIKeyTYDVZBKDWVOXDX-UHFFFAOYSA-N
XLogP1.88
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-methyl-2-pyridin-2-ylbutanoic acid
CID 83698678
2-(2-methylpropylamino)-2-pyridin-2-ylpropanoic acid
CID 61001676
2-amino-2-pyridin-2-ylpropanoic acid
CID 4241373
(2S)-3-methyl-2-pyridin-2-ylbutan-2-ol
CID 162467836
3,6-bis(2-pyridin-2-ylpropan-2-yl)pyridazine
CID 143616932
2-cyclopropyl-2-pyridin-2-ylpropanoic acid
CID 70421817
2,2-dimethylpropanoic acid;pyridin-2-amine
CID 175228101
3-methyl-3-pyridin-2-ylbutanamide
CID 67998308
2-pyridin-2-ylpropan-2-yl carbamate
CID 67418657
2-(carbamoylamino)-2-pyridin-2-ylpropanoic acid
CID 70071240
2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid
CID 88623289
acetic acid;2-(1,1-difluoroethyl)pyridine
CID 174788262

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of 3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (CID 140792517) is 3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for 3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for 3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is CC(C)C(C(=O)O)(c1ccccn1)C(C)(Br)c1nn[nH]n1.
What is the InChIKey of 3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is TYDVZBKDWVOXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2/c1-8(2)13(11(20)21,9-6-4-5-7-15-9)12(3,14)10-16-18-19-17-10/h4-8H,1-3H3,(H,20,21)(H,16,17,18,19).
What are the key properties of 3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 354.21 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 140792517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).