tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate

C17H23N3O4 — CID 126455566

IUPACtert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOc1cc2c(cc1N)NC(=O)[C@@]21CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23N3O4/c1-16(2,3)24-15(22)20-6-5-17(9-20)10-7-13(23-4)11(18)8-12(10)19-14(17)21/h7-8H,5-6,9,18H2,1-4H3,(H,19,21)/t17-/m1/s1
InChIKeySHAHGMCHCYCQNJ-QGZVFWFLSA-N
MW333.39 g/mol
LogP2.11
Rot. Bonds1

About tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate

tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 126455566) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID126455566
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nametert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOc1cc2c(cc1N)NC(=O)[C@@]21CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23N3O4/c1-16(2,3)24-15(22)20-6-5-17(9-20)10-7-13(23-4)11(18)8-12(10)19-14(17)21/h7-8H,5-6,9,18H2,1-4H3,(H,19,21)/t17-/m1/s1
InChIKeySHAHGMCHCYCQNJ-QGZVFWFLSA-N
XLogP2.11
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Aminoethyl)-5-methoxy-1,3-dimethyl-2-indolone
CID 605729
Horsfiline, (-)-
CID 11042617
3-[3-[4-(dimethylamino)phenyl]propyl]-5-methoxy-3-methyl-1H-indol-2-one
CID 137631959
7,7-Dimethyl-3,5-dihydropyrrolo[2,3-f][1,3]benzoxazole-2,6-dione
CID 44283827
1'-(2-Fluorobenzoyl)-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one
CID 53177025
1'-(4-Fluorobenzoyl)-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one
CID 53177039
1'-(3-Fluorobenzoyl)-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one
CID 53177040
1'-[2-(3-Fluorophenyl)acetyl]-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one
CID 53177055
N-(4-Fluorophenyl)-5-methoxy-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1'-carboxamide
CID 53177092
N-(2-fluorophenyl)-5-methoxy-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-pyrrolidine]-1'-carboxamide
CID 53177094
N-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 53177123
1'-[2-(3-Fluorophenyl)acetyl]-5-methoxy-1-methyl-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one
CID 53177268

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 126455566) is tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate is COc1cc2c(cc1N)NC(=O)[C@@]21CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is SHAHGMCHCYCQNJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-16(2,3)24-15(22)20-6-5-17(9-20)10-7-13(23-4)11(18)8-12(10)19-14(17)21/h7-8H,5-6,9,18H2,1-4H3,(H,19,21)/t17-/m1/s1.
What are the key properties of tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?
tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 126455566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).