methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate

C11H12N2O5 — CID 11878585

IUPACmethyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn([C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)n1
InChIInChI=1S/C11H12N2O5/c1-16-10(15)6-2-3-13(12-6)7-4-8(14)11-17-5-9(7)18-11/h2-3,7,9,11H,4-5H2,1H3/t7-,9+,11+/m1/s1
InChIKeyBCACUFSEGLKOPA-HDBBIHSSSA-N
MW252.23 g/mol
LogP-0.07
Rot. Bonds2

About methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate

methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate (PubChem CID 11878585) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate
PubChem CID11878585
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Namemethyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn([C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)n1
InChIInChI=1S/C11H12N2O5/c1-16-10(15)6-2-3-13(12-6)7-4-8(14)11-17-5-9(7)18-11/h2-3,7,9,11H,4-5H2,1H3/t7-,9+,11+/m1/s1
InChIKeyBCACUFSEGLKOPA-HDBBIHSSSA-N
XLogP-0.07
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate (CID 11878585) is methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate is COC(=O)c1ccn([C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)n1.
What is the InChIKey of methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate?
The InChIKey is BCACUFSEGLKOPA-HDBBIHSSSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-16-10(15)6-2-3-13(12-6)7-4-8(14)11-17-5-9(7)18-11/h2-3,7,9,11H,4-5H2,1H3/t7-,9+,11+/m1/s1.
What are the key properties of methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate?
methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate has a molecular weight of 252.23 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 11878585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).