ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate

C13H20N2O2 — CID 101238418

IUPACethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate
SMILESCCOC(=O)C1N=NCC12C1CCCCCC12
InChIInChI=1S/C13H20N2O2/c1-2-17-12(16)11-13(8-14-15-11)9-6-4-3-5-7-10(9)13/h9-11H,2-8H2,1H3
InChIKeyPUCQYSXBHUQROP-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.58
Rot. Bonds2

About ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate

ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate (PubChem CID 101238418) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate.

Molecular Properties

Compound Nameethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate
PubChem CID101238418
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate
SMILESCCOC(=O)C1N=NCC12C1CCCCCC12
InChIInChI=1S/C13H20N2O2/c1-2-17-12(16)11-13(8-14-15-11)9-6-4-3-5-7-10(9)13/h9-11H,2-8H2,1H3
InChIKeyPUCQYSXBHUQROP-UHFFFAOYSA-N
XLogP2.58
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate
CID 50923352
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CID 1268212
ethyl 2-methylcyclopentane-1-carboxylate
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ethyl 2-(4-cyclohexylphenyl)cyclopropane-1-carboxylate
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ethyl 1-(2-cycloheptylacetyl)piperazine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate?
The IUPAC name of ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate (CID 101238418) is ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate.
What is the SMILES notation for ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate?
The canonical SMILES for ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate is CCOC(=O)C1N=NCC12C1CCCCCC12.
What is the InChIKey of ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate?
The InChIKey is PUCQYSXBHUQROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-17-12(16)11-13(8-14-15-11)9-6-4-3-5-7-10(9)13/h9-11H,2-8H2,1H3.
What are the key properties of ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate?
ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate is sourced from PubChem (CID 101238418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).