tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate

C27H34N2O3 — CID 10478067

IUPACtert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12CC[C@H](N(Cc3ccccc3)Cc3ccccc3)CN1CCC2=O
InChIInChI=1S/C27H34N2O3/c1-26(2,3)32-25(31)27-16-14-23(20-29(27)17-15-24(27)30)28(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-13,23H,14-20H2,1-3H3/t23-,27-/m0/s1
InChIKeyYTRYTDJEGWQNIC-HOFKKMOUSA-N
MW434.58 g/mol
LogP4.21
Rot. Bonds6

About tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate

tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate (PubChem CID 10478067) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate
PubChem CID10478067
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Nametert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12CC[C@H](N(Cc3ccccc3)Cc3ccccc3)CN1CCC2=O
InChIInChI=1S/C27H34N2O3/c1-26(2,3)32-25(31)27-16-14-23(20-29(27)17-15-24(27)30)28(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-13,23H,14-20H2,1-3H3/t23-,27-/m0/s1
InChIKeyYTRYTDJEGWQNIC-HOFKKMOUSA-N
XLogP4.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate?
The IUPAC name of tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate (CID 10478067) is tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate.
What is the SMILES notation for tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate?
The canonical SMILES for tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate is CC(C)(C)OC(=O)[C@@]12CC[C@H](N(Cc3ccccc3)Cc3ccccc3)CN1CCC2=O.
What is the InChIKey of tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate?
The InChIKey is YTRYTDJEGWQNIC-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-26(2,3)32-25(31)27-16-14-23(20-29(27)17-15-24(27)30)28(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-13,23H,14-20H2,1-3H3/t23-,27-/m0/s1.
What are the key properties of tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate?
tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate is sourced from PubChem (CID 10478067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).