methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate

C15H19N3O3 — CID 167713261

IUPACmethyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1n[nH]c2ccccc12)C(C)(C)C
InChIInChI=1S/C15H19N3O3/c1-15(2,3)12(14(20)21-4)16-13(19)11-9-7-5-6-8-10(9)17-18-11/h5-8,12H,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKeyQEXPVGIGOZJEOO-GFCCVEGCSA-N
MW289.33 g/mol
LogP1.88
Rot. Bonds3

About methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate

methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate (PubChem CID 167713261) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate
PubChem CID167713261
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Namemethyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1n[nH]c2ccccc12)C(C)(C)C
InChIInChI=1S/C15H19N3O3/c1-15(2,3)12(14(20)21-4)16-13(19)11-9-7-5-6-8-10(9)17-18-11/h5-8,12H,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKeyQEXPVGIGOZJEOO-GFCCVEGCSA-N
XLogP1.88
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate (CID 167713261) is methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)c1n[nH]c2ccccc12)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate?
The InChIKey is QEXPVGIGOZJEOO-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,3)12(14(20)21-4)16-13(19)11-9-7-5-6-8-10(9)17-18-11/h5-8,12H,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1.
What are the key properties of methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate?
methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate has a molecular weight of 289.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate is sourced from PubChem (CID 167713261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).