tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate

C10H16N2O5 — CID 70272122

IUPACtert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate
SMILESCOC(=O)OC1=NN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H16N2O5/c1-10(2,3)17-8(13)12-6-5-7(11-12)16-9(14)15-4/h5-6H2,1-4H3
InChIKeyZFLQDIMCYXBJGA-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.72
Rot. Bonds

About tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate

tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate (PubChem CID 70272122) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate
PubChem CID70272122
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Nametert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate
SMILESCOC(=O)OC1=NN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H16N2O5/c1-10(2,3)17-8(13)12-6-5-7(11-12)16-9(14)15-4/h5-6H2,1-4H3
InChIKeyZFLQDIMCYXBJGA-UHFFFAOYSA-N
XLogP1.72
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl 4-oxopiperidine-1-carboxylate;methane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate?
The IUPAC name of tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate (CID 70272122) is tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate is COC(=O)OC1=NN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate?
The InChIKey is ZFLQDIMCYXBJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-10(2,3)17-8(13)12-6-5-7(11-12)16-9(14)15-4/h5-6H2,1-4H3.
What are the key properties of tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate?
tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate is sourced from PubChem (CID 70272122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).