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

C27H31N3O6 — CID 11569481

IUPACmethyl 4-[4-[2-methyl-1-oxo-1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl]propan-2-yl]oxyphenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(OC(C)(C)C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)cc2)CC1
InChIInChI=1S/C27H31N3O6/c1-26(2,24(32)30-13-12-27(18-30)22-7-5-4-6-21(22)23(31)36-27)35-20-10-8-19(9-11-20)28-14-16-29(17-15-28)25(33)34-3/h4-11H,12-18H2,1-3H3/t27-/m0/s1
InChIKeyFEPKYLGJSUCZQR-MHZLTWQESA-N
MW493.56 g/mol
LogP3.03
Rot. Bonds4

About 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

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 (PubChem CID 11569481) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-[4-[2-methyl-1-oxo-1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl]propan-2-yl]oxyphenyl]piperazine-1-carboxylate
PubChem CID11569481
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Namemethyl 4-[4-[2-methyl-1-oxo-1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl]propan-2-yl]oxyphenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(OC(C)(C)C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)cc2)CC1
InChIInChI=1S/C27H31N3O6/c1-26(2,24(32)30-13-12-27(18-30)22-7-5-4-6-21(22)23(31)36-27)35-20-10-8-19(9-11-20)28-14-16-29(17-15-28)25(33)34-3/h4-11H,12-18H2,1-3H3/t27-/m0/s1
InChIKeyFEPKYLGJSUCZQR-MHZLTWQESA-N
XLogP3.03
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11524573
(3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 69176715
tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate
CID 11620469
(3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11628048
1'-[1-(4-morpholin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662748
tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate
CID 99872278
N-tert-butyl-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxamide
CID 90618714
(3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 69176701
5-methoxy-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carboxylic acid
CID 141133258
1'-[2-(4-methoxyphenoxy)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618226
ethyl 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66661914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1CCN(c2ccc(OC(C)(C)C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is FEPKYLGJSUCZQR-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31N3O6/c1-26(2,24(32)30-13-12-27(18-30)22-7-5-4-6-21(22)23(31)36-27)35-20-10-8-19(9-11-20)28-14-16-29(17-15-28)25(33)34-3/h4-11H,12-18H2,1-3H3/t27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.56 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11569481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).