propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate

C28H31FN4O5 — CID 66662635

About propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate

propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate (PubChem CID 66662635) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 66662635
• Molecular Formula: C28H31FN4O5
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.23
• IUPAC Name: propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate
• SMILES: CCCOC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4cnccc45)CC3)c(F)c2)CC1
• InChI: InChI=1S/C28H31FN4O5/c1-2-15-37-26(36)32-13-11-31(12-14-32)19-3-4-22(23(29)16-19)27(6-7-27)25(35)33-10-8-28(18-33)21-5-9-30-17-20(21)24(34)38-28/h3-5,9,16-17H,2,6-8,10-15,18H2,1H3/t28-/m0/s1
• InChIKey: YQROWEDTFUYNFJ-NDEPHWFRSA-N
• XLogP: 3.22
• TPSA: 92.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate (CID 66662635) is propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4cnccc45)CC3)c(F)c2)CC1.

What is the InChIKey of propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate?

The InChIKey is YQROWEDTFUYNFJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-2-15-37-26(36)32-13-11-31(12-14-32)19-3-4-22(23(29)16-19)27(6-7-27)25(35)33-10-8-28(18-33)21-5-9-30-17-20(21)24(34)38-28/h3-5,9,16-17H,2,6-8,10-15,18H2,1H3/t28-/m0/s1.

What are the key properties of propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate?

propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 66662635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).