tert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate

C11H19N3O2 — CID 78994026

IUPACtert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate
SMILESCc1[nH]ncc1CNCC(=O)OC(C)(C)C
InChIInChI=1S/C11H19N3O2/c1-8-9(6-13-14-8)5-12-7-10(15)16-11(2,3)4/h6,12H,5,7H2,1-4H3,(H,13,14)
InChIKeyZVAUBVIKVWPHLE-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.15
Rot. Bonds4

About tert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate

tert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate (PubChem CID 78994026) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate
PubChem CID78994026
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nametert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate
SMILESCc1[nH]ncc1CNCC(=O)OC(C)(C)C
InChIInChI=1S/C11H19N3O2/c1-8-9(6-13-14-8)5-12-7-10(15)16-11(2,3)4/h6,12H,5,7H2,1-4H3,(H,13,14)
InChIKeyZVAUBVIKVWPHLE-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate (CID 78994026) is tert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate is Cc1[nH]ncc1CNCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate?
The InChIKey is ZVAUBVIKVWPHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-8-9(6-13-14-8)5-12-7-10(15)16-11(2,3)4/h6,12H,5,7H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate?
tert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate has a molecular weight of 225.29 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate is sourced from PubChem (CID 78994026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).