(2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid

C21H18F2N2O5 — CID 170299055

IUPAC(2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1C[C@@](F)(CF)C[C@H]1C(=O)O)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C21H18F2N2O5/c22-10-21(23)8-15(20(28)29)25(11-21)18(26)9-24-19(27)12-5-6-14-13-3-1-2-4-16(13)30-17(14)7-12/h1-7,15H,8-11H2,(H,24,27)(H,28,29)/t15-,21-/m0/s1
InChIKeyXURGNHNNDZWGJK-BTYIYWSLSA-N
MW416.38 g/mol
LogP2.68
Rot. Bonds5

About (2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid (PubChem CID 170299055) has the molecular formula C21H18F2N2O5 and a molecular weight of 416.38 g/mol. Its IUPAC name is (2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid
PubChem CID170299055
Molecular FormulaC21H18F2N2O5
Molecular Weight416.38 g/mol
Exact Mass416.12
IUPAC Name(2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1C[C@@](F)(CF)C[C@H]1C(=O)O)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C21H18F2N2O5/c22-10-21(23)8-15(20(28)29)25(11-21)18(26)9-24-19(27)12-5-6-14-13-3-1-2-4-16(13)30-17(14)7-12/h1-7,15H,8-11H2,(H,24,27)(H,28,29)/t15-,21-/m0/s1
InChIKeyXURGNHNNDZWGJK-BTYIYWSLSA-N
XLogP2.68
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid (CID 170299055) is (2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid is O=C(NCC(=O)N1C[C@@](F)(CF)C[C@H]1C(=O)O)c1ccc2c(c1)oc1ccccc12.
What is the InChIKey of (2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XURGNHNNDZWGJK-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H18F2N2O5/c22-10-21(23)8-15(20(28)29)25(11-21)18(26)9-24-19(27)12-5-6-14-13-3-1-2-4-16(13)30-17(14)7-12/h1-7,15H,8-11H2,(H,24,27)(H,28,29)/t15-,21-/m0/s1.
What are the key properties of (2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 416.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(dibenzofuran-3-carbonylamino)acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170299055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).