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

C18H33NO5 — CID 164667854

IUPACtert-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
SMILESCOCO[C@@H]1C[C@H]2[C@@H](CO)CCC[C@H]2N(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C18H33NO5/c1-12-16(23-11-22-5)9-14-13(10-20)7-6-8-15(14)19(12)17(21)24-18(2,3)4/h12-16,20H,6-11H2,1-5H3/t12-,13+,14-,15+,16+/m0/s1
InChIKeyGSLREOPZZWWJOT-ZVDSWSACSA-N
MW343.46 g/mol
LogP2.78
Rot. Bonds4

About 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

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 (PubChem CID 164667854) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164667854
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Nametert-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
SMILESCOCO[C@@H]1C[C@H]2[C@@H](CO)CCC[C@H]2N(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C18H33NO5/c1-12-16(23-11-22-5)9-14-13(10-20)7-6-8-15(14)19(12)17(21)24-18(2,3)4/h12-16,20H,6-11H2,1-5H3/t12-,13+,14-,15+,16+/m0/s1
InChIKeyGSLREOPZZWWJOT-ZVDSWSACSA-N
XLogP2.78
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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CID 25138405
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CID 25138418
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tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCO[C@@H]1C[C@H]2[C@@H](CO)CCC[C@H]2N(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of 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?
The InChIKey is GSLREOPZZWWJOT-ZVDSWSACSA-N. The full InChI is InChI=1S/C18H33NO5/c1-12-16(23-11-22-5)9-14-13(10-20)7-6-8-15(14)19(12)17(21)24-18(2,3)4/h12-16,20H,6-11H2,1-5H3/t12-,13+,14-,15+,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 343.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164667854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).