ethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate

C11H14F2N2O2 — CID 102002532

IUPACethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate
SMILESC=C[C@@H]1C[C@@H]2C=NN[C@]2(C(=O)OCC)C1(F)F
InChIInChI=1S/C11H14F2N2O2/c1-3-7-5-8-6-14-15-10(8,11(7,12)13)9(16)17-4-2/h3,6-8,15H,1,4-5H2,2H3/t7-,8-,10-/m1/s1
InChIKeyAIMCQEAEIVNUSZ-NQMVMOMDSA-N
MW244.24 g/mol
LogP1.33
Rot. Bonds3

About ethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate

ethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate (PubChem CID 102002532) has the molecular formula C11H14F2N2O2 and a molecular weight of 244.24 g/mol. Its IUPAC name is ethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate
PubChem CID102002532
Molecular FormulaC11H14F2N2O2
Molecular Weight244.24 g/mol
Exact Mass244.10
IUPAC Nameethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate
SMILESC=C[C@@H]1C[C@@H]2C=NN[C@]2(C(=O)OCC)C1(F)F
InChIInChI=1S/C11H14F2N2O2/c1-3-7-5-8-6-14-15-10(8,11(7,12)13)9(16)17-4-2/h3,6-8,15H,1,4-5H2,2H3/t7-,8-,10-/m1/s1
InChIKeyAIMCQEAEIVNUSZ-NQMVMOMDSA-N
XLogP1.33
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 10585207
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trans-ethyl (1S,5S)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate
CID 102002531
cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate
CID 87414825
ethyl 1-ethenylcyclopropane-1-carboxylate
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CID 154715867
cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
CID 177406220
ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate
CID 12662441
(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane
CID 161195875
ethyl 2-(prop-2-enylamino)adamantane-2-carboxylate
CID 62773313
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate?
The IUPAC name of ethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate (CID 102002532) is ethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate.
What is the SMILES notation for ethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate?
The canonical SMILES for ethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate is C=C[C@@H]1C[C@@H]2C=NN[C@]2(C(=O)OCC)C1(F)F.
What is the InChIKey of ethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate?
The InChIKey is AIMCQEAEIVNUSZ-NQMVMOMDSA-N. The full InChI is InChI=1S/C11H14F2N2O2/c1-3-7-5-8-6-14-15-10(8,11(7,12)13)9(16)17-4-2/h3,6-8,15H,1,4-5H2,2H3/t7-,8-,10-/m1/s1.
What are the key properties of ethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate?
ethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate has a molecular weight of 244.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,5S,6aR)-5-ethenyl-6,6-difluoro-1,3a,4,5-tetrahydrocyclopenta[c]pyrazole-6a-carboxylate is sourced from PubChem (CID 102002532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).