ethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate

C13H23F2NO2 — CID 168866423

IUPACethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1CC[C@@H](C)N1C(C)(C)C
InChIInChI=1S/C13H23F2NO2/c1-6-18-11(17)13(14,15)10-8-7-9(2)16(10)12(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10?/m1/s1
InChIKeyHDKCHFQWOQOVQT-YHMJZVADSA-N
MW263.33 g/mol
LogP2.84
Rot. Bonds3

About ethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate

ethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate (PubChem CID 168866423) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is ethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate
PubChem CID168866423
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Nameethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1CC[C@@H](C)N1C(C)(C)C
InChIInChI=1S/C13H23F2NO2/c1-6-18-11(17)13(14,15)10-8-7-9(2)16(10)12(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10?/m1/s1
InChIKeyHDKCHFQWOQOVQT-YHMJZVADSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate (CID 168866423) is ethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)C1CC[C@@H](C)N1C(C)(C)C.
What is the InChIKey of ethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate?
The InChIKey is HDKCHFQWOQOVQT-YHMJZVADSA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-6-18-11(17)13(14,15)10-8-7-9(2)16(10)12(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10?/m1/s1.
What are the key properties of ethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate?
ethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate has a molecular weight of 263.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5R)-1-tert-butyl-5-methylpyrrolidin-2-yl]-2,2-difluoroacetate is sourced from PubChem (CID 168866423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).