tert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate

C13H21N3O3 — CID 123322416

IUPACtert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate
SMILESCC(=O)C(NC(C)c1cn[nH]c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O3/c1-8(10-6-14-15-7-10)16-11(9(2)17)12(18)19-13(3,4)5/h6-8,11,16H,1-5H3,(H,14,15)
InChIKeyKVEAYIVCGFHLHK-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.36
Rot. Bonds5

About tert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate

tert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate (PubChem CID 123322416) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate
PubChem CID123322416
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nametert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate
SMILESCC(=O)C(NC(C)c1cn[nH]c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O3/c1-8(10-6-14-15-7-10)16-11(9(2)17)12(18)19-13(3,4)5/h6-8,11,16H,1-5H3,(H,14,15)
InChIKeyKVEAYIVCGFHLHK-UHFFFAOYSA-N
XLogP1.36
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate?
The IUPAC name of tert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate (CID 123322416) is tert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate.
What is the SMILES notation for tert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate?
The canonical SMILES for tert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate is CC(=O)C(NC(C)c1cn[nH]c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate?
The InChIKey is KVEAYIVCGFHLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8(10-6-14-15-7-10)16-11(9(2)17)12(18)19-13(3,4)5/h6-8,11,16H,1-5H3,(H,14,15).
What are the key properties of tert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate?
tert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate has a molecular weight of 267.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate is sourced from PubChem (CID 123322416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).