ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate

C12H18F3NO3 — CID 58718588

IUPACethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate
SMILESCCOC(=O)C(CC)N1CC(CC(F)(F)F)CC1=O
InChIInChI=1S/C12H18F3NO3/c1-3-9(11(18)19-4-2)16-7-8(5-10(16)17)6-12(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyPRCWKNPBSIKNGH-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.13
Rot. Bonds5

About ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate

ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate (PubChem CID 58718588) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate
PubChem CID58718588
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Nameethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate
SMILESCCOC(=O)C(CC)N1CC(CC(F)(F)F)CC1=O
InChIInChI=1S/C12H18F3NO3/c1-3-9(11(18)19-4-2)16-7-8(5-10(16)17)6-12(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyPRCWKNPBSIKNGH-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate?
The IUPAC name of ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate (CID 58718588) is ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate.
What is the SMILES notation for ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate?
The canonical SMILES for ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate is CCOC(=O)C(CC)N1CC(CC(F)(F)F)CC1=O.
What is the InChIKey of ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate?
The InChIKey is PRCWKNPBSIKNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-3-9(11(18)19-4-2)16-7-8(5-10(16)17)6-12(13,14)15/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate?
ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate has a molecular weight of 281.27 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 58718588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).