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

C22H22N2O3 — CID 101047664

IUPACmethyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@]2(C=Nc3ccccc32)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H22N2O3/c1-21(20(26)27-2)14-22(15-23-18-11-7-6-10-17(18)22)12-19(25)24(21)13-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3/t21-,22+/m1/s1
InChIKeyPPKFKPBOWGJCHY-YADHBBJMSA-N
MW362.43 g/mol
LogP3.39
Rot. Bonds3

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

methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate (PubChem CID 101047664) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
PubChem CID101047664
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namemethyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@]2(C=Nc3ccccc32)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H22N2O3/c1-21(20(26)27-2)14-22(15-23-18-11-7-6-10-17(18)22)12-19(25)24(21)13-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3/t21-,22+/m1/s1
InChIKeyPPKFKPBOWGJCHY-YADHBBJMSA-N
XLogP3.39
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
CID 101047660
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate
CID 102456484
methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
CID 102387644
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate
CID 135037930
tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate
CID 15907320
3-benzyl-2,2-dimethylimidazolidin-4-one
CID 57433089
methyl 1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-5-phenyl-3H-pyridine-2-carboxylate
CID 11523453
N-benzyl-1-[(4-fluorophenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 46247154
(2R)-1,2-dibenzyl-4-oxoazetidine-2-carboxylic acid
CID 86338341

Frequently Asked Questions

What is the IUPAC name of methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
The IUPAC name of methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate (CID 101047664) is methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate.
What is the SMILES notation for methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
The canonical SMILES for methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate is COC(=O)[C@@]1(C)C[C@]2(C=Nc3ccccc32)CC(=O)N1Cc1ccccc1.
What is the InChIKey of methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
The InChIKey is PPKFKPBOWGJCHY-YADHBBJMSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-21(20(26)27-2)14-22(15-23-18-11-7-6-10-17(18)22)12-19(25)24(21)13-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate is sourced from PubChem (CID 101047664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).