methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate

C12H19N3O3 — CID 47337823

IUPACmethyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C12H19N3O3/c1-8(11(17)18-5)14-10(16)9-6-13-15(7-9)12(2,3)4/h6-8H,1-5H3,(H,14,16)/t8-/m0/s1
InChIKeyBWLKUKXDRZNVJA-QMMMGPOBSA-N
MW253.30 g/mol
LogP0.93
Rot. Bonds3

About methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate

methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate (PubChem CID 47337823) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate
PubChem CID47337823
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C12H19N3O3/c1-8(11(17)18-5)14-10(16)9-6-13-15(7-9)12(2,3)4/h6-8H,1-5H3,(H,14,16)/t8-/m0/s1
InChIKeyBWLKUKXDRZNVJA-QMMMGPOBSA-N
XLogP0.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate (CID 47337823) is methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1cnn(C(C)(C)C)c1.
What is the InChIKey of methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate?
The InChIKey is BWLKUKXDRZNVJA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(11(17)18-5)14-10(16)9-6-13-15(7-9)12(2,3)4/h6-8H,1-5H3,(H,14,16)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate?
methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate has a molecular weight of 253.30 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate is sourced from PubChem (CID 47337823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).