ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate

C10H13F2NO3 — CID 118109423

IUPACethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
SMILESCCOC(=O)C12CCC(=O)N1CC(F)(F)C2
InChIInChI=1S/C10H13F2NO3/c1-2-16-8(15)9-4-3-7(14)13(9)6-10(11,12)5-9/h2-6H2,1H3
InChIKeyPAWRQMQKGJWPAP-UHFFFAOYSA-N
MW233.21 g/mol
LogP0.95
Rot. Bonds2

About ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate

ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate (PubChem CID 118109423) has the molecular formula C10H13F2NO3 and a molecular weight of 233.21 g/mol. Its IUPAC name is ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
PubChem CID118109423
Molecular FormulaC10H13F2NO3
Molecular Weight233.21 g/mol
Exact Mass233.09
IUPAC Nameethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
SMILESCCOC(=O)C12CCC(=O)N1CC(F)(F)C2
InChIInChI=1S/C10H13F2NO3/c1-2-16-8(15)9-4-3-7(14)13(9)6-10(11,12)5-9/h2-6H2,1H3
InChIKeyPAWRQMQKGJWPAP-UHFFFAOYSA-N
XLogP0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The IUPAC name of ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate (CID 118109423) is ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate.
What is the SMILES notation for ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The canonical SMILES for ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate is CCOC(=O)C12CCC(=O)N1CC(F)(F)C2.
What is the InChIKey of ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The InChIKey is PAWRQMQKGJWPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO3/c1-2-16-8(15)9-4-3-7(14)13(9)6-10(11,12)5-9/h2-6H2,1H3.
What are the key properties of ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate has a molecular weight of 233.21 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 118109423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).