tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate

C14H23N3O5S — CID 167786522

IUPACtert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)CCN1CC(c2cc(=O)[nH][nH]2)C1
InChIInChI=1S/C14H23N3O5S/c1-14(2,3)22-13(19)9-23(20,21)5-4-17-7-10(8-17)11-6-12(18)16-15-11/h6,10H,4-5,7-9H2,1-3H3,(H2,15,16,18)
InChIKeyGWFMEEUJXNGPMQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP-0.14
Rot. Bonds6

About tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate

tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate (PubChem CID 167786522) has the molecular formula C14H23N3O5S and a molecular weight of 345.42 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate
PubChem CID167786522
Molecular FormulaC14H23N3O5S
Molecular Weight345.42 g/mol
Exact Mass345.14
IUPAC Nametert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)CCN1CC(c2cc(=O)[nH][nH]2)C1
InChIInChI=1S/C14H23N3O5S/c1-14(2,3)22-13(19)9-23(20,21)5-4-17-7-10(8-17)11-6-12(18)16-15-11/h6,10H,4-5,7-9H2,1-3H3,(H2,15,16,18)
InChIKeyGWFMEEUJXNGPMQ-UHFFFAOYSA-N
XLogP-0.14
TPSA112.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate?
The IUPAC name of tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate (CID 167786522) is tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate is CC(C)(C)OC(=O)CS(=O)(=O)CCN1CC(c2cc(=O)[nH][nH]2)C1.
What is the InChIKey of tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate?
The InChIKey is GWFMEEUJXNGPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5S/c1-14(2,3)22-13(19)9-23(20,21)5-4-17-7-10(8-17)11-6-12(18)16-15-11/h6,10H,4-5,7-9H2,1-3H3,(H2,15,16,18).
What are the key properties of tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate?
tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate has a molecular weight of 345.42 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate is sourced from PubChem (CID 167786522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).