methyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate

C11H19N3O2 — CID 67100918

IUPACmethyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate
SMILESCOC(=O)C(NCc1cn[nH]c1)C(C)(C)C
InChIInChI=1S/C11H19N3O2/c1-11(2,3)9(10(15)16-4)12-5-8-6-13-14-7-8/h6-7,9,12H,5H2,1-4H3,(H,13,14)
InChIKeyZHMCDDAIWWYKCN-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.09
Rot. Bonds4

About methyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate

methyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate (PubChem CID 67100918) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate
PubChem CID67100918
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namemethyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate
SMILESCOC(=O)C(NCc1cn[nH]c1)C(C)(C)C
InChIInChI=1S/C11H19N3O2/c1-11(2,3)9(10(15)16-4)12-5-8-6-13-14-7-8/h6-7,9,12H,5H2,1-4H3,(H,13,14)
InChIKeyZHMCDDAIWWYKCN-UHFFFAOYSA-N
XLogP1.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate?
The IUPAC name of methyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate (CID 67100918) is methyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate.
What is the SMILES notation for methyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate?
The canonical SMILES for methyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate is COC(=O)C(NCc1cn[nH]c1)C(C)(C)C.
What is the InChIKey of methyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate?
The InChIKey is ZHMCDDAIWWYKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-11(2,3)9(10(15)16-4)12-5-8-6-13-14-7-8/h6-7,9,12H,5H2,1-4H3,(H,13,14).
What are the key properties of methyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate?
methyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate has a molecular weight of 225.29 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-(1H-pyrazol-4-ylmethylamino)butanoate is sourced from PubChem (CID 67100918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).