ethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate

C12H15F2NO3 — CID 170423145

IUPACethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate
SMILESCCOC(=O)C12CCC(=O)N1CC1(C2)CC1(F)F
InChIInChI=1S/C12H15F2NO3/c1-2-18-9(17)11-4-3-8(16)15(11)7-10(5-11)6-12(10,13)14/h2-7H2,1H3
InChIKeyMBIBMQJAACBRSC-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.34
Rot. Bonds2

About ethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate

ethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate (PubChem CID 170423145) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is ethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate.

Molecular Properties

Compound Nameethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate
PubChem CID170423145
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Nameethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate
SMILESCCOC(=O)C12CCC(=O)N1CC1(C2)CC1(F)F
InChIInChI=1S/C12H15F2NO3/c1-2-18-9(17)11-4-3-8(16)15(11)7-10(5-11)6-12(10,13)14/h2-7H2,1H3
InChIKeyMBIBMQJAACBRSC-UHFFFAOYSA-N
XLogP1.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate?
The IUPAC name of ethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate (CID 170423145) is ethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate.
What is the SMILES notation for ethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate?
The canonical SMILES for ethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate is CCOC(=O)C12CCC(=O)N1CC1(C2)CC1(F)F.
What is the InChIKey of ethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate?
The InChIKey is MBIBMQJAACBRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-2-18-9(17)11-4-3-8(16)15(11)7-10(5-11)6-12(10,13)14/h2-7H2,1H3.
What are the key properties of ethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate?
ethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate has a molecular weight of 259.25 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylate is sourced from PubChem (CID 170423145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).