methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

C18H23N3O4S — CID 141497092

IUPACmethyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(CN1C(=O)NSC(C)(C)C)C(=O)Nc1ccccc12
InChIInChI=1S/C18H23N3O4S/c1-17(2,3)26-20-16(24)21-10-18(9-13(21)14(22)25-4)11-7-5-6-8-12(11)19-15(18)23/h5-8,13H,9-10H2,1-4H3,(H,19,23)(H,20,24)/t13-,18+/m0/s1
InChIKeyDFQZYNAFEMXZFH-SCLBCKFNSA-N
MW377.47 g/mol
LogP2.28
Rot. Bonds2

About methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 141497092) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID141497092
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(CN1C(=O)NSC(C)(C)C)C(=O)Nc1ccccc12
InChIInChI=1S/C18H23N3O4S/c1-17(2,3)26-20-16(24)21-10-18(9-13(21)14(22)25-4)11-7-5-6-8-12(11)19-15(18)23/h5-8,13H,9-10H2,1-4H3,(H,19,23)(H,20,24)/t13-,18+/m0/s1
InChIKeyDFQZYNAFEMXZFH-SCLBCKFNSA-N
XLogP2.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 163373616
tert-butyl (2'R,3S)-2-oxo-2'-phenylspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 71494321
(2'S,3S)-1'-tert-butyl-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one
CID 154287674
(2'S,3R)-1'-[5-methyl-2-(methylamino)hexanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 175232346
benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 164777020
methyl (2'R,3R,5'R)-2-oxo-5'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 162648038
1-O'-tert-butyl 2-O'-methyl (2'S,3R,5'R)-2-oxo-5'-(phenylmethoxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate
CID 101403103
3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide
CID 168758760
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647
tert-butyl N-[4-[[2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate
CID 168892954
tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate
CID 168892741
2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide
CID 168892962

Frequently Asked Questions

What is the IUPAC name of methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (CID 141497092) is methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is COC(=O)[C@@H]1C[C@]2(CN1C(=O)NSC(C)(C)C)C(=O)Nc1ccccc12.
What is the InChIKey of methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is DFQZYNAFEMXZFH-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-17(2,3)26-20-16(24)21-10-18(9-13(21)14(22)25-4)11-7-5-6-8-12(11)19-15(18)23/h5-8,13H,9-10H2,1-4H3,(H,19,23)(H,20,24)/t13-,18+/m0/s1.
What are the key properties of methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 141497092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).