tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate

C20H28N2O3 — CID 10904059

IUPACtert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@H]2CC[C@@](N)(Cc3ccccc3)C(=O)N21
InChIInChI=1S/C20H28N2O3/c1-19(2,3)25-17(23)16-10-9-15-11-12-20(21,18(24)22(15)16)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13,21H2,1-3H3/t15-,16+,20-/m1/s1
InChIKeyKTQGAOUBMYNXEP-GQIGUUNPSA-N
MW344.45 g/mol
LogP2.42
Rot. Bonds3

About tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate

tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate (PubChem CID 10904059) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate
PubChem CID10904059
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Nametert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@H]2CC[C@@](N)(Cc3ccccc3)C(=O)N21
InChIInChI=1S/C20H28N2O3/c1-19(2,3)25-17(23)16-10-9-15-11-12-20(21,18(24)22(15)16)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13,21H2,1-3H3/t15-,16+,20-/m1/s1
InChIKeyKTQGAOUBMYNXEP-GQIGUUNPSA-N
XLogP2.42
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate
CID 134970466
tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate
CID 11383608
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 123179489
tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 57081481
tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 59739754
benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 46930816
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate
CID 101472118

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate?
The IUPAC name of tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate (CID 10904059) is tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@@H]2CC[C@@](N)(Cc3ccccc3)C(=O)N21.
What is the InChIKey of tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate?
The InChIKey is KTQGAOUBMYNXEP-GQIGUUNPSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-19(2,3)25-17(23)16-10-9-15-11-12-20(21,18(24)22(15)16)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13,21H2,1-3H3/t15-,16+,20-/m1/s1.
What are the key properties of tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate?
tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate is sourced from PubChem (CID 10904059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).