[3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid

C23H21FN2O5 — CID 66662037

IUPAC[3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C2(C(=O)N3CCC4(C3)OC(=O)c3ccccc34)CC2)c(F)c1
InChIInChI=1S/C23H21FN2O5/c1-25(21(29)30)14-6-7-17(18(24)12-14)22(8-9-22)20(28)26-11-10-23(13-26)16-5-3-2-4-15(16)19(27)31-23/h2-7,12H,8-11,13H2,1H3,(H,29,30)
InChIKeyHYFACGULZUBMBN-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.27
Rot. Bonds3

About [3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid

[3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid (PubChem CID 66662037) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is [3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid
PubChem CID66662037
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Name[3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C2(C(=O)N3CCC4(C3)OC(=O)c3ccccc34)CC2)c(F)c1
InChIInChI=1S/C23H21FN2O5/c1-25(21(29)30)14-6-7-17(18(24)12-14)22(8-9-22)20(28)26-11-10-23(13-26)16-5-3-2-4-15(16)19(27)31-23/h2-7,12H,8-11,13H2,1H3,(H,29,30)
InChIKeyHYFACGULZUBMBN-UHFFFAOYSA-N
XLogP3.27
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid?
The IUPAC name of [3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid (CID 66662037) is [3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid?
The canonical SMILES for [3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(C2(C(=O)N3CCC4(C3)OC(=O)c3ccccc34)CC2)c(F)c1.
What is the InChIKey of [3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid?
The InChIKey is HYFACGULZUBMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-25(21(29)30)14-6-7-17(18(24)12-14)22(8-9-22)20(28)26-11-10-23(13-26)16-5-3-2-4-15(16)19(27)31-23/h2-7,12H,8-11,13H2,1H3,(H,29,30).
What are the key properties of [3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid?
[3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid has a molecular weight of 424.43 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 66662037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).