tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C25H39N3O2 — CID 134338862

IUPACtert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)c2cc(CN3CCCC4(CCCCC4)C3)ccc21
InChIInChI=1S/C25H39N3O2/c1-24(2,3)30-23(29)28-15-10-21(26)20-16-19(8-9-22(20)28)17-27-14-7-13-25(18-27)11-5-4-6-12-25/h8-9,16,21H,4-7,10-15,17-18,26H2,1-3H3/t21-/m1/s1
InChIKeySTRVKTJXNNBBDA-OAQYLSRUSA-N
MW413.61 g/mol
LogP5.38
Rot. Bonds2

About tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 134338862) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID134338862
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Nametert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)c2cc(CN3CCCC4(CCCCC4)C3)ccc21
InChIInChI=1S/C25H39N3O2/c1-24(2,3)30-23(29)28-15-10-21(26)20-16-19(8-9-22(20)28)17-27-14-7-13-25(18-27)11-5-4-6-12-25/h8-9,16,21H,4-7,10-15,17-18,26H2,1-3H3/t21-/m1/s1
InChIKeySTRVKTJXNNBBDA-OAQYLSRUSA-N
XLogP5.38
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
tert-butyl 4-amino-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 155571856
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate
CID 68679505
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl (4R)-6-bromo-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86337029
tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 171661938
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl 4-amino-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 130140958
tert-butyl 4-amino-7,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57366387
tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162353689

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 134338862) is tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](N)c2cc(CN3CCCC4(CCCCC4)C3)ccc21.
What is the InChIKey of tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is STRVKTJXNNBBDA-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-24(2,3)30-23(29)28-15-10-21(26)20-16-19(8-9-22(20)28)17-27-14-7-13-25(18-27)11-5-4-6-12-25/h8-9,16,21H,4-7,10-15,17-18,26H2,1-3H3/t21-/m1/s1.
What are the key properties of tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 413.61 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 134338862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).