methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate

C27H28FN3O5 — CID 66661671

IUPACmethyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1
InChIInChI=1S/C27H28FN3O5/c1-35-25(34)30-14-12-29(13-15-30)18-6-7-21(22(28)16-18)26(8-9-26)24(33)31-11-10-27(17-31)20-5-3-2-4-19(20)23(32)36-27/h2-7,16H,8-15,17H2,1H3/t27-/m0/s1
InChIKeyFWFLRLIXNFMOBM-MHZLTWQESA-N
MW493.54 g/mol
LogP3.04
Rot. Bonds3

About methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate

methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate (PubChem CID 66661671) has the molecular formula C27H28FN3O5 and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate
PubChem CID66661671
Molecular FormulaC27H28FN3O5
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Namemethyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1
InChIInChI=1S/C27H28FN3O5/c1-35-25(34)30-14-12-29(13-15-30)18-6-7-21(22(28)16-18)26(8-9-26)24(33)31-11-10-27(17-31)20-5-3-2-4-19(20)23(32)36-27/h2-7,16H,8-15,17H2,1H3/t27-/m0/s1
InChIKeyFWFLRLIXNFMOBM-MHZLTWQESA-N
XLogP3.04
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate (CID 66661671) is methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1.
What is the InChIKey of methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate?
The InChIKey is FWFLRLIXNFMOBM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28FN3O5/c1-35-25(34)30-14-12-29(13-15-30)18-6-7-21(22(28)16-18)26(8-9-26)24(33)31-11-10-27(17-31)20-5-3-2-4-19(20)23(32)36-27/h2-7,16H,8-15,17H2,1H3/t27-/m0/s1.
What are the key properties of methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate?
methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 66661671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).