ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate

C13H17FN2O2 — CID 156530006

IUPACethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1C[C@@H]1C(C)(F)[C@]1(C)C2
InChIInChI=1S/C13H17FN2O2/c1-4-18-11(17)10-7-5-9-12(2,13(9,3)14)6-8(7)15-16-10/h9H,4-6H2,1-3H3,(H,15,16)/t9-,12+,13?/m0/s1
InChIKeyUYLWZXRWYOEBAC-XAWKZAOJSA-N
MW252.29 g/mol
LogP2.05
Rot. Bonds2

About ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate

ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate (PubChem CID 156530006) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate
PubChem CID156530006
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Nameethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1C[C@@H]1C(C)(F)[C@]1(C)C2
InChIInChI=1S/C13H17FN2O2/c1-4-18-11(17)10-7-5-9-12(2,13(9,3)14)6-8(7)15-16-10/h9H,4-6H2,1-3H3,(H,15,16)/t9-,12+,13?/m0/s1
InChIKeyUYLWZXRWYOEBAC-XAWKZAOJSA-N
XLogP2.05
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate?
The IUPAC name of ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate (CID 156530006) is ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate.
What is the SMILES notation for ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate?
The canonical SMILES for ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate is CCOC(=O)c1n[nH]c2c1C[C@@H]1C(C)(F)[C@]1(C)C2.
What is the InChIKey of ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate?
The InChIKey is UYLWZXRWYOEBAC-XAWKZAOJSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-4-18-11(17)10-7-5-9-12(2,13(9,3)14)6-8(7)15-16-10/h9H,4-6H2,1-3H3,(H,15,16)/t9-,12+,13?/m0/s1.
What are the key properties of ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate?
ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate has a molecular weight of 252.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate is sourced from PubChem (CID 156530006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).