tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate

C27H30ClN3O5 — CID 11620469

IUPACtert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)c(Cl)c2)CC1
InChIInChI=1S/C27H30ClN3O5/c1-26(2,3)36-25(34)30-14-12-29(13-15-30)18-8-9-20(22(28)16-18)23(32)31-11-10-27(17-31)21-7-5-4-6-19(21)24(33)35-27/h4-9,16H,10-15,17H2,1-3H3/t27-/m0/s1
InChIKeyGDJIQQYWRSNSPU-MHZLTWQESA-N
MW512.01 g/mol
LogP4.31
Rot. Bonds2

About tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate (PubChem CID 11620469) has the molecular formula C27H30ClN3O5 and a molecular weight of 512.01 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate
PubChem CID11620469
Molecular FormulaC27H30ClN3O5
Molecular Weight512.01 g/mol
Exact Mass511.19
IUPAC Nametert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)c(Cl)c2)CC1
InChIInChI=1S/C27H30ClN3O5/c1-26(2,3)36-25(34)30-14-12-29(13-15-30)18-8-9-20(22(28)16-18)23(32)31-11-10-27(17-31)21-7-5-4-6-19(21)24(33)35-27/h4-9,16H,10-15,17H2,1-3H3/t27-/m0/s1
InChIKeyGDJIQQYWRSNSPU-MHZLTWQESA-N
XLogP4.31
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 143232465
(3R)-1'-(2-chloro-4-phenylbenzoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 90853215
tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate
CID 99872278
methyl 4-[4-[2-methyl-1-oxo-1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl]propan-2-yl]phenyl]piperazine-1-carboxylate
CID 11719886
methyl 4-[4-[2-methyl-1-oxo-1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl]propan-2-yl]oxyphenyl]piperazine-1-carboxylate
CID 11569481
tert-butyl 7-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
CID 58137248
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide
CID 11568844
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
(3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 69176701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate (CID 11620469) is tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate?
The InChIKey is GDJIQQYWRSNSPU-MHZLTWQESA-N. The full InChI is InChI=1S/C27H30ClN3O5/c1-26(2,3)36-25(34)30-14-12-29(13-15-30)18-8-9-20(22(28)16-18)23(32)31-11-10-27(17-31)21-7-5-4-6-19(21)24(33)35-27/h4-9,16H,10-15,17H2,1-3H3/t27-/m0/s1.
What are the key properties of tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate has a molecular weight of 512.01 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 11620469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).