tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

C18H31NO5 — CID 25138405

IUPACtert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)C[C@@H]1CCC[C@H]2[C@@H]1C[C@@H](O)[C@H](C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-11-15(20)10-13-12(9-16(21)23-5)7-6-8-14(13)19(11)17(22)24-18(2,3)4/h11-15,20H,6-10H2,1-5H3/t11-,12-,13+,14-,15+/m0/s1
InChIKeyIIAPWVJLZDEIAU-SBJFKYEJSA-N
MW341.45 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (PubChem CID 25138405) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
PubChem CID25138405
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nametert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)C[C@@H]1CCC[C@H]2[C@@H]1C[C@@H](O)[C@H](C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-11-15(20)10-13-12(9-16(21)23-5)7-6-8-14(13)19(11)17(22)24-18(2,3)4/h11-15,20H,6-10H2,1-5H3/t11-,12-,13+,14-,15+/m0/s1
InChIKeyIIAPWVJLZDEIAU-SBJFKYEJSA-N
XLogP2.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-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 (2S,3R,4aS,5S,8aR)-5-(hydroxymethyl)-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 164667854
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 102533093
tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118940566
methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate
CID 10986655
tert-butyl 2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 68993003
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
CID 163355468
ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 167395986
tert-butyl 6-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155892056
tert-butyl 2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 76656761
tert-butyl (5S)-2-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperidine-1-carboxylate
CID 163547401

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (CID 25138405) is tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is COC(=O)C[C@@H]1CCC[C@H]2[C@@H]1C[C@@H](O)[C@H](C)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The InChIKey is IIAPWVJLZDEIAU-SBJFKYEJSA-N. The full InChI is InChI=1S/C18H31NO5/c1-11-15(20)10-13-12(9-16(21)23-5)7-6-8-14(13)19(11)17(22)24-18(2,3)4/h11-15,20H,6-10H2,1-5H3/t11-,12-,13+,14-,15+/m0/s1.
What are the key properties of tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 25138405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).