methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate

C22H22N2O4 — CID 101047660

IUPACmethyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C=Nc3ccccc32)CC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C22H22N2O4/c1-27-16-9-7-15(8-10-16)13-24-19(21(26)28-2)11-22(12-20(24)25)14-23-18-6-4-3-5-17(18)22/h3-10,14,19H,11-13H2,1-2H3/t19-,22-/m1/s1
InChIKeyNZDIIILUKABYQX-DENIHFKCSA-N
MW378.43 g/mol
LogP3.01
Rot. Bonds4

About methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate

methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate (PubChem CID 101047660) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
PubChem CID101047660
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C=Nc3ccccc32)CC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C22H22N2O4/c1-27-16-9-7-15(8-10-16)13-24-19(21(26)28-2)11-22(12-20(24)25)14-23-18-6-4-3-5-17(18)22/h3-10,14,19H,11-13H2,1-2H3/t19-,22-/m1/s1
InChIKeyNZDIIILUKABYQX-DENIHFKCSA-N
XLogP3.01
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate with MolForge

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Related Compounds

methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
CID 101047664
ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate
CID 143641585
methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 44597556
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
CID 102387644
methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
CID 98056170
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate
CID 164871257

Frequently Asked Questions

What is the IUPAC name of methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
The IUPAC name of methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate (CID 101047660) is methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate.
What is the SMILES notation for methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
The canonical SMILES for methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate is COC(=O)[C@H]1C[C@]2(C=Nc3ccccc32)CC(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
The InChIKey is NZDIIILUKABYQX-DENIHFKCSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-27-16-9-7-15(8-10-16)13-24-19(21(26)28-2)11-22(12-20(24)25)14-23-18-6-4-3-5-17(18)22/h3-10,14,19H,11-13H2,1-2H3/t19-,22-/m1/s1.
What are the key properties of methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate is sourced from PubChem (CID 101047660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).