5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid

C75H100N10O17S2 — CID 159854576

IUPAC5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid
SMILESCC(C)(C)c1cc(C(=O)O)n[nH]1.CC(C)(C)c1cc(C(=O)O)no1.CC(C)(C)c1ccc(C(=O)O)cn1.CC(C)(C)c1ccc(C(=O)O)s1.CC(C)(C)c1cn(CC(=O)O)nn1.CC(C)(C)c1cnc(C(=O)O)nc1.CC(C)(C)c1cnc2ccccc2c1C(=O)O.CC(C)(C)c1csc(C(=O)O)c1
InChIInChI=1S/C14H15NO2.C10H13NO2.C9H12N2O2.2C9H12O2S.C8H13N3O2.C8H12N2O2.C8H11NO3/c1-14(2,3)10-8-15-11-7-5-4-6-9(11)12(10)13(16)17;1-10(2,3)8-5-4-7(6-11-8)9(12)13;1-9(2,3)6-4-10-7(8(12)13)11-5-6;1-9(2,3)6-4-7(8(10)11)12-5-6;1-9(2,3)7-5-4-6(12-7)8(10)11;1-8(2,3)6-4-11(10-9-6)5-7(12)13;1-8(2,3)6-4-5(7(11)12)9-10-6;1-8(2,3)6-4-5(7(10)11)9-12-6/h4-8H,1-3H3,(H,16,17);4-6H,1-3H3,(H,12,13);4-5H,1-3H3,(H,12,13);2*4-5H,1-3H3,(H,10,11);4H,5H2,1-3H3,(H,12,13);4H,1-3H3,(H,9,10)(H,11,12);4H,1-3H3,(H,10,11)
InChIKeyNQJAWVHUUCVHCS-UHFFFAOYSA-N
MW1477.81 g/mol
LogP16.00
Rot. Bonds9

About 5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid

5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid (PubChem CID 159854576) has the molecular formula C75H100N10O17S2 and a molecular weight of 1477.81 g/mol. Its IUPAC name is 5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid.

Molecular Properties

Compound Name5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid
PubChem CID159854576
Molecular FormulaC75H100N10O17S2
Molecular Weight1477.81 g/mol
Exact Mass1476.67
IUPAC Name5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid
SMILESCC(C)(C)c1cc(C(=O)O)n[nH]1.CC(C)(C)c1cc(C(=O)O)no1.CC(C)(C)c1ccc(C(=O)O)cn1.CC(C)(C)c1ccc(C(=O)O)s1.CC(C)(C)c1cn(CC(=O)O)nn1.CC(C)(C)c1cnc(C(=O)O)nc1.CC(C)(C)c1cnc2ccccc2c1C(=O)O.CC(C)(C)c1csc(C(=O)O)c1
InChIInChI=1S/C14H15NO2.C10H13NO2.C9H12N2O2.2C9H12O2S.C8H13N3O2.C8H12N2O2.C8H11NO3/c1-14(2,3)10-8-15-11-7-5-4-6-9(11)12(10)13(16)17;1-10(2,3)8-5-4-7(6-11-8)9(12)13;1-9(2,3)6-4-10-7(8(12)13)11-5-6;1-9(2,3)6-4-7(8(10)11)12-5-6;1-9(2,3)7-5-4-6(12-7)8(10)11;1-8(2,3)6-4-11(10-9-6)5-7(12)13;1-8(2,3)6-4-5(7(11)12)9-10-6;1-8(2,3)6-4-5(7(10)11)9-12-6/h4-8H,1-3H3,(H,16,17);4-6H,1-3H3,(H,12,13);4-5H,1-3H3,(H,12,13);2*4-5H,1-3H3,(H,10,11);4H,5H2,1-3H3,(H,12,13);4H,1-3H3,(H,9,10)(H,11,12);4H,1-3H3,(H,10,11)
InChIKeyNQJAWVHUUCVHCS-UHFFFAOYSA-N
XLogP16.00
TPSA435.38 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001477.81
LogP ≤ 516.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze 5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid?
The IUPAC name of 5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid (CID 159854576) is 5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid.
What is the SMILES notation for 5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid?
The canonical SMILES for 5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid is CC(C)(C)c1cc(C(=O)O)n[nH]1.CC(C)(C)c1cc(C(=O)O)no1.CC(C)(C)c1ccc(C(=O)O)cn1.CC(C)(C)c1ccc(C(=O)O)s1.CC(C)(C)c1cn(CC(=O)O)nn1.CC(C)(C)c1cnc(C(=O)O)nc1.CC(C)(C)c1cnc2ccccc2c1C(=O)O.CC(C)(C)c1csc(C(=O)O)c1.
What is the InChIKey of 5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid?
The InChIKey is NQJAWVHUUCVHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2.C10H13NO2.C9H12N2O2.2C9H12O2S.C8H13N3O2.C8H12N2O2.C8H11NO3/c1-14(2,3)10-8-15-11-7-5-4-6-9(11)12(10)13(16)17;1-10(2,3)8-5-4-7(6-11-8)9(12)13;1-9(2,3)6-4-10-7(8(12)13)11-5-6;1-9(2,3)6-4-7(8(10)11)12-5-6;1-9(2,3)7-5-4-6(12-7)8(10)11;1-8(2,3)6-4-11(10-9-6)5-7(12)13;1-8(2,3)6-4-5(7(11)12)9-10-6;1-8(2,3)6-4-5(7(10)11)9-12-6/h4-8H,1-3H3,(H,16,17);4-6H,1-3H3,(H,12,13);4-5H,1-3H3,(H,12,13);2*4-5H,1-3H3,(H,10,11);4H,5H2,1-3H3,(H,12,13);4H,1-3H3,(H,9,10)(H,11,12);4H,1-3H3,(H,10,11).
What are the key properties of 5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid?
5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid has a molecular weight of 1477.81 g/mol, XLogP of 16.00, 9 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid;6-tert-butylpyridine-3-carboxylic acid;5-tert-butylpyrimidine-2-carboxylic acid;3-tert-butylquinoline-4-carboxylic acid;4-tert-butylthiophene-2-carboxylic acid;5-tert-butylthiophene-2-carboxylic acid;2-(4-tert-butyltriazol-1-yl)acetic acid is sourced from PubChem (CID 159854576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).