[3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid

C22H20FN3O5 — CID 66662399

IUPAC[3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C2(C(=O)N3CCC4(C3)OC(=O)c3cnccc34)CC2)c(F)c1
InChIInChI=1S/C22H20FN3O5/c1-25(20(29)30)13-2-3-16(17(23)10-13)21(5-6-21)19(28)26-9-7-22(12-26)15-4-8-24-11-14(15)18(27)31-22/h2-4,8,10-11H,5-7,9,12H2,1H3,(H,29,30)
InChIKeyOFCSNERYRXYYMS-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.66
Rot. Bonds3

About [3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid

[3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid (PubChem CID 66662399) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is [3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid
PubChem CID66662399
Molecular FormulaC22H20FN3O5
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC Name[3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C2(C(=O)N3CCC4(C3)OC(=O)c3cnccc34)CC2)c(F)c1
InChIInChI=1S/C22H20FN3O5/c1-25(20(29)30)13-2-3-16(17(23)10-13)21(5-6-21)19(28)26-9-7-22(12-26)15-4-8-24-11-14(15)18(27)31-22/h2-4,8,10-11H,5-7,9,12H2,1H3,(H,29,30)
InChIKeyOFCSNERYRXYYMS-UHFFFAOYSA-N
XLogP2.66
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid?
The IUPAC name of [3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid (CID 66662399) is [3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid?
The canonical SMILES for [3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(C2(C(=O)N3CCC4(C3)OC(=O)c3cnccc34)CC2)c(F)c1.
What is the InChIKey of [3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid?
The InChIKey is OFCSNERYRXYYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5/c1-25(20(29)30)13-2-3-16(17(23)10-13)21(5-6-21)19(28)26-9-7-22(12-26)15-4-8-24-11-14(15)18(27)31-22/h2-4,8,10-11H,5-7,9,12H2,1H3,(H,29,30).
What are the key properties of [3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid?
[3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid has a molecular weight of 425.42 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 66662399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).