ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate

C13H21F2NO3 — CID 58718597

IUPACethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCOC(=O)C(CC)N1CC(CC(C)(F)F)CC1=O
InChIInChI=1S/C13H21F2NO3/c1-4-10(12(18)19-5-2)16-8-9(6-11(16)17)7-13(3,14)15/h9-10H,4-8H2,1-3H3
InChIKeyDWHKDGSFAMYBQE-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.22
Rot. Bonds6

About ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate

ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate (PubChem CID 58718597) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate
PubChem CID58718597
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Nameethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCOC(=O)C(CC)N1CC(CC(C)(F)F)CC1=O
InChIInChI=1S/C13H21F2NO3/c1-4-10(12(18)19-5-2)16-8-9(6-11(16)17)7-13(3,14)15/h9-10H,4-8H2,1-3H3
InChIKeyDWHKDGSFAMYBQE-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate?
The IUPAC name of ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate (CID 58718597) is ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate?
The canonical SMILES for ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate is CCOC(=O)C(CC)N1CC(CC(C)(F)F)CC1=O.
What is the InChIKey of ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate?
The InChIKey is DWHKDGSFAMYBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-4-10(12(18)19-5-2)16-8-9(6-11(16)17)7-13(3,14)15/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate?
ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate has a molecular weight of 277.31 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 58718597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).