[(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate

C25H28N2O3 — CID 166445680

IUPAC[(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate
SMILESCC(=O)OCC1=CCCN2C(=O)[C@@H](N(Cc3ccccc3)Cc3ccccc3)C[C@H]12
InChIInChI=1S/C25H28N2O3/c1-19(28)30-18-22-13-8-14-27-23(22)15-24(25(27)29)26(16-20-9-4-2-5-10-20)17-21-11-6-3-7-12-21/h2-7,9-13,23-24H,8,14-18H2,1H3/t23-,24+/m1/s1
InChIKeyKXVYBGJMLVMERF-RPWUZVMVSA-N
MW404.51 g/mol
LogP3.55
Rot. Bonds7

About [(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate

[(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate (PubChem CID 166445680) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate
PubChem CID166445680
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate
SMILESCC(=O)OCC1=CCCN2C(=O)[C@@H](N(Cc3ccccc3)Cc3ccccc3)C[C@H]12
InChIInChI=1S/C25H28N2O3/c1-19(28)30-18-22-13-8-14-27-23(22)15-24(25(27)29)26(16-20-9-4-2-5-10-20)17-21-11-6-3-7-12-21/h2-7,9-13,23-24H,8,14-18H2,1H3/t23-,24+/m1/s1
InChIKeyKXVYBGJMLVMERF-RPWUZVMVSA-N
XLogP3.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate
CID 134363611
ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate
CID 134383301
(2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one
CID 166445676
(2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one
CID 166445677
[(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate
CID 166445681
ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate
CID 166445682
ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate
CID 12046219
Ethyl 1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate
CID 59813968
tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate
CID 121396725
ethyl (3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate
CID 138710992
ethyl 1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate
CID 146158180
ethyl (3aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate
CID 155072773

Frequently Asked Questions

What is the IUPAC name of [(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate?
The IUPAC name of [(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate (CID 166445680) is [(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate.
What is the SMILES notation for [(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate?
The canonical SMILES for [(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate is CC(=O)OCC1=CCCN2C(=O)[C@@H](N(Cc3ccccc3)Cc3ccccc3)C[C@H]12.
What is the InChIKey of [(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate?
The InChIKey is KXVYBGJMLVMERF-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-19(28)30-18-22-13-8-14-27-23(22)15-24(25(27)29)26(16-20-9-4-2-5-10-20)17-21-11-6-3-7-12-21/h2-7,9-13,23-24H,8,14-18H2,1H3/t23-,24+/m1/s1.
What are the key properties of [(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate?
[(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate has a molecular weight of 404.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8aR)-2-(dibenzylamino)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate is sourced from PubChem (CID 166445680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).