tert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate

C21H26N2O5 — CID 101047661

IUPACtert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
SMILESCOC(=O)CCN1C(=O)C[C@@]2(C=Nc3ccccc32)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O5/c1-20(2,3)28-19(26)16-11-21(13-22-15-8-6-5-7-14(15)21)12-17(24)23(16)10-9-18(25)27-4/h5-8,13,16H,9-12H2,1-4H3/t16-,21-/m1/s1
InChIKeyWROPXRXIFRYPFS-IIBYNOLFSA-N
MW386.45 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate

tert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate (PubChem CID 101047661) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
PubChem CID101047661
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nametert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
SMILESCOC(=O)CCN1C(=O)C[C@@]2(C=Nc3ccccc32)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O5/c1-20(2,3)28-19(26)16-11-21(13-22-15-8-6-5-7-14(15)21)12-17(24)23(16)10-9-18(25)27-4/h5-8,13,16H,9-12H2,1-4H3/t16-,21-/m1/s1
InChIKeyWROPXRXIFRYPFS-IIBYNOLFSA-N
XLogP2.54
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
The IUPAC name of tert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate (CID 101047661) is tert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate.
What is the SMILES notation for tert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
The canonical SMILES for tert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate is COC(=O)CCN1C(=O)C[C@@]2(C=Nc3ccccc32)C[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
The InChIKey is WROPXRXIFRYPFS-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-20(2,3)28-19(26)16-11-21(13-22-15-8-6-5-7-14(15)21)12-17(24)23(16)10-9-18(25)27-4/h5-8,13,16H,9-12H2,1-4H3/t16-,21-/m1/s1.
What are the key properties of tert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
tert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'R,3S)-1'-(3-methoxy-3-oxopropyl)-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate is sourced from PubChem (CID 101047661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).