2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid

C12H21N3O2 — CID 65265166

IUPAC2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
SMILESCn1cc(CNC(C)(C)C(C)(C)C(=O)O)cn1
InChIInChI=1S/C12H21N3O2/c1-11(2,10(16)17)12(3,4)13-6-9-7-14-15(5)8-9/h7-8,13H,6H2,1-5H3,(H,16,17)
InChIKeyDBXYHJSHQLAUTO-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.40
Rot. Bonds5

About 2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid

2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid (PubChem CID 65265166) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
PubChem CID65265166
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
SMILESCn1cc(CNC(C)(C)C(C)(C)C(=O)O)cn1
InChIInChI=1S/C12H21N3O2/c1-11(2,10(16)17)12(3,4)13-6-9-7-14-15(5)8-9/h7-8,13H,6H2,1-5H3,(H,16,17)
InChIKeyDBXYHJSHQLAUTO-UHFFFAOYSA-N
XLogP1.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 78969503
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912
2-(ethylamino)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 62836683
2-methyl-2-[methyl-[(1-methylpyrazol-4-yl)methylcarbamoyl]amino]propanoic acid
CID 62820296
2,2,3-trimethyl-3-(1,2-oxazol-4-ylmethylamino)butanoic acid
CID 65265210
2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 65301891
2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
CID 91254257
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
2-methyl-2-[2-[(1-methylpyrazol-4-yl)methylamino]phenyl]propanoic acid
CID 82539391
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 61349459
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569715
2-methyl-1-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol
CID 61349842

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid (CID 65265166) is 2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid is Cn1cc(CNC(C)(C)C(C)(C)C(=O)O)cn1.
What is the InChIKey of 2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid?
The InChIKey is DBXYHJSHQLAUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-11(2,10(16)17)12(3,4)13-6-9-7-14-15(5)8-9/h7-8,13H,6H2,1-5H3,(H,16,17).
What are the key properties of 2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid?
2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 65265166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).