tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

C18H25NO3S — CID 57081481

IUPACtert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H]2CC[C@H](Cc3cccs3)C(=O)N21
InChIInChI=1S/C18H25NO3S/c1-18(2,3)22-17(21)15-9-8-13-7-6-12(16(20)19(13)15)11-14-5-4-10-23-14/h4-5,10,12-13,15H,6-9,11H2,1-3H3/t12-,13-,15+/m1/s1
InChIKeyNOUPKRXSYONEAF-NFAWXSAZSA-N
MW335.47 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (PubChem CID 57081481) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
PubChem CID57081481
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Nametert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H]2CC[C@H](Cc3cccs3)C(=O)N21
InChIInChI=1S/C18H25NO3S/c1-18(2,3)22-17(21)15-9-8-13-7-6-12(16(20)19(13)15)11-14-5-4-10-23-14/h4-5,10,12-13,15H,6-9,11H2,1-3H3/t12-,13-,15+/m1/s1
InChIKeyNOUPKRXSYONEAF-NFAWXSAZSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate
CID 10904059
tert-butyl (3R,6S,7S,8aR)-6-amino-7-(hydroxymethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 59739778
tert-butyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate
CID 43652164
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 (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 69008378
tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate
CID 16679898
tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616
tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730080
tert-butyl 2-[cyclopropyl(thiophen-2-ylmethyl)amino]propanoate
CID 64688568
tert-butyl (3R)-3-(thiophen-2-ylmethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 95765272
ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 101213409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The IUPAC name of tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (CID 57081481) is tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H]2CC[C@H](Cc3cccs3)C(=O)N21.
What is the InChIKey of tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The InChIKey is NOUPKRXSYONEAF-NFAWXSAZSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-18(2,3)22-17(21)15-9-8-13-7-6-12(16(20)19(13)15)11-14-5-4-10-23-14/h4-5,10,12-13,15H,6-9,11H2,1-3H3/t12-,13-,15+/m1/s1.
What are the key properties of tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 57081481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).