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

C18H31NO4 — CID 134941198

IUPACtert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)C[C@H]1CC[C@H]2[C@H](C)CCC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-12-7-6-8-15-14(12)10-9-13(11-16(20)22-5)19(15)17(21)23-18(2,3)4/h12-15H,6-11H2,1-5H3/t12-,13-,14+,15-/m1/s1
InChIKeyUWNLBLZQESHYFD-APIJFGDWSA-N
MW325.45 g/mol
LogP3.75
Rot. Bonds2

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

tert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (PubChem CID 134941198) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
PubChem CID134941198
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nametert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)C[C@H]1CC[C@H]2[C@H](C)CCC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-12-7-6-8-15-14(12)10-9-13(11-16(20)22-5)19(15)17(21)23-18(2,3)4/h12-15H,6-11H2,1-5H3/t12-,13-,14+,15-/m1/s1
InChIKeyUWNLBLZQESHYFD-APIJFGDWSA-N
XLogP3.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (CID 134941198) is tert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is COC(=O)C[C@H]1CC[C@H]2[C@H](C)CCC[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The InChIKey is UWNLBLZQESHYFD-APIJFGDWSA-N. The full InChI is InChI=1S/C18H31NO4/c1-12-7-6-8-15-14(12)10-9-13(11-16(20)22-5)19(15)17(21)23-18(2,3)4/h12-15H,6-11H2,1-5H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of tert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
tert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4aS,5R,8aR)-2-(2-methoxy-2-oxoethyl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 134941198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).