tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate

C25H37NO5 — CID 134834960

IUPACtert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate
SMILESC[C@H]1CC[C@@H]2CC(=O)C[C@H]([C@@H]3C(=O)CC(=O)[C@@H]4CCCC[C@@H]34)[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H37NO5/c1-14-9-10-15-11-16(27)12-19(23(15)26(14)24(30)31-25(2,3)4)22-18-8-6-5-7-17(18)20(28)13-21(22)29/h14-15,17-19,22-23H,5-13H2,1-4H3/t14-,15+,17+,18+,19+,22+,23+/m0/s1
InChIKeyIETWUGWOTNROLR-NYVNDTCHSA-N
MW431.57 g/mol
LogP4.33
Rot. Bonds1

About tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate

tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate (PubChem CID 134834960) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate
PubChem CID134834960
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Nametert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate
SMILESC[C@H]1CC[C@@H]2CC(=O)C[C@H]([C@@H]3C(=O)CC(=O)[C@@H]4CCCC[C@@H]34)[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H37NO5/c1-14-9-10-15-11-16(27)12-19(23(15)26(14)24(30)31-25(2,3)4)22-18-8-6-5-7-17(18)20(28)13-21(22)29/h14-15,17-19,22-23H,5-13H2,1-4H3/t14-,15+,17+,18+,19+,22+,23+/m0/s1
InChIKeyIETWUGWOTNROLR-NYVNDTCHSA-N
XLogP4.33
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 46938876
tert-butyl (1S,2S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate
CID 134943520
tert-butyl 2-methyl-6-(2-oxocyclopentyl)piperidine-1-carboxylate
CID 116685241
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
CID 158199472
tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 139252605
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate
CID 104892476
tert-butyl 3-methyl-6-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118940554
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate (CID 134834960) is tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate is C[C@H]1CC[C@@H]2CC(=O)C[C@H]([C@@H]3C(=O)CC(=O)[C@@H]4CCCC[C@@H]34)[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate?
The InChIKey is IETWUGWOTNROLR-NYVNDTCHSA-N. The full InChI is InChI=1S/C25H37NO5/c1-14-9-10-15-11-16(27)12-19(23(15)26(14)24(30)31-25(2,3)4)22-18-8-6-5-7-17(18)20(28)13-21(22)29/h14-15,17-19,22-23H,5-13H2,1-4H3/t14-,15+,17+,18+,19+,22+,23+/m0/s1.
What are the key properties of tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate?
tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate has a molecular weight of 431.57 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate is sourced from PubChem (CID 134834960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).