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

C20H29NO2 — CID 139042536

IUPACtert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H29NO2/c1-20(2,3)23-19(22)21-14-17(15-9-5-4-6-10-15)13-16-11-7-8-12-18(16)21/h4-6,9-10,16-18H,7-8,11-14H2,1-3H3/t16-,17+,18+/m1/s1
InChIKeyJTFFAFYJZBMAHV-SQNIBIBYSA-N
MW315.46 g/mol
LogP4.97
Rot. Bonds1

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

tert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (PubChem CID 139042536) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is tert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
PubChem CID139042536
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Nametert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H29NO2/c1-20(2,3)23-19(22)21-14-17(15-9-5-4-6-10-15)13-16-11-7-8-12-18(16)21/h4-6,9-10,16-18H,7-8,11-14H2,1-3H3/t16-,17+,18+/m1/s1
InChIKeyJTFFAFYJZBMAHV-SQNIBIBYSA-N
XLogP4.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 14107035
[(2R,7S,9aS)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate
CID 44294019
[(2S,7S,9aS)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate
CID 44294026
Methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 72546514
Ethyl 4-(2,2-diphenylethyl)-1-piperazinecarboxylate
CID 783574
Tert-butyl 4-(aminomethyl)-4-phenylpiperidine-1-carboxylate
CID 10565452
Tert-butyl 1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 15112489
Ethyl (1S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 25178885
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (CID 139042536) is tert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of tert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The InChIKey is JTFFAFYJZBMAHV-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-20(2,3)23-19(22)21-14-17(15-9-5-4-6-10-15)13-16-11-7-8-12-18(16)21/h4-6,9-10,16-18H,7-8,11-14H2,1-3H3/t16-,17+,18+/m1/s1.
What are the key properties of tert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
tert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 139042536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).