ethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate

C19H22FNO4 — CID 125144131

IUPACethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate
SMILESCCOC(=O)[C@@H](F)C1CN(C(=O)c2oc3c(C)ccc(C)c3c2C)C1
InChIInChI=1S/C19H22FNO4/c1-5-24-19(23)15(20)13-8-21(9-13)18(22)17-12(4)14-10(2)6-7-11(3)16(14)25-17/h6-7,13,15H,5,8-9H2,1-4H3/t15-/m0/s1
InChIKeyUUZIUZMYTKHCPW-HNNXBMFYSA-N
MW347.39 g/mol
LogP3.33
Rot. Bonds4

About ethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate

ethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate (PubChem CID 125144131) has the molecular formula C19H22FNO4 and a molecular weight of 347.39 g/mol. Its IUPAC name is ethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate
PubChem CID125144131
Molecular FormulaC19H22FNO4
Molecular Weight347.39 g/mol
Exact Mass347.15
IUPAC Nameethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate
SMILESCCOC(=O)[C@@H](F)C1CN(C(=O)c2oc3c(C)ccc(C)c3c2C)C1
InChIInChI=1S/C19H22FNO4/c1-5-24-19(23)15(20)13-8-21(9-13)18(22)17-12(4)14-10(2)6-7-11(3)16(14)25-17/h6-7,13,15H,5,8-9H2,1-4H3/t15-/m0/s1
InChIKeyUUZIUZMYTKHCPW-HNNXBMFYSA-N
XLogP3.33
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate?
The IUPAC name of ethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate (CID 125144131) is ethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate?
The canonical SMILES for ethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate is CCOC(=O)[C@@H](F)C1CN(C(=O)c2oc3c(C)ccc(C)c3c2C)C1.
What is the InChIKey of ethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate?
The InChIKey is UUZIUZMYTKHCPW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22FNO4/c1-5-24-19(23)15(20)13-8-21(9-13)18(22)17-12(4)14-10(2)6-7-11(3)16(14)25-17/h6-7,13,15H,5,8-9H2,1-4H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate?
ethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate has a molecular weight of 347.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-fluoro-2-[1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]acetate is sourced from PubChem (CID 125144131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).