tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

C27H38F3N3O4 — CID 59285506

IUPACtert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)F)C(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)C1
InChIInChI=1S/C27H38F3N3O4/c1-25(2,3)37-24(35)31-15-16-32(18-27(28,29)30)22(17-31)23(34)33-14-13-26(36,19-9-5-4-6-10-19)20-11-7-8-12-21(20)33/h4-6,9-10,20-22,36H,7-8,11-18H2,1-3H3/t20-,21+,22?,26-/m0/s1
InChIKeyJETDTWVNVKVTLU-KHJGKFCJSA-N
MW525.61 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (PubChem CID 59285506) has the molecular formula C27H38F3N3O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
PubChem CID59285506
Molecular FormulaC27H38F3N3O4
Molecular Weight525.61 g/mol
Exact Mass525.28
IUPAC Nametert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)F)C(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)C1
InChIInChI=1S/C27H38F3N3O4/c1-25(2,3)37-24(35)31-15-16-32(18-27(28,29)30)22(17-31)23(34)33-14-13-26(36,19-9-5-4-6-10-19)20-11-7-8-12-21(20)33/h4-6,9-10,20-22,36H,7-8,11-18H2,1-3H3/t20-,21+,22?,26-/m0/s1
InChIKeyJETDTWVNVKVTLU-KHJGKFCJSA-N
XLogP4.15
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (CID 59285506) is tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(F)(F)F)C(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)C1.
What is the InChIKey of tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The InChIKey is JETDTWVNVKVTLU-KHJGKFCJSA-N. The full InChI is InChI=1S/C27H38F3N3O4/c1-25(2,3)37-24(35)31-15-16-32(18-27(28,29)30)22(17-31)23(34)33-14-13-26(36,19-9-5-4-6-10-19)20-11-7-8-12-21(20)33/h4-6,9-10,20-22,36H,7-8,11-18H2,1-3H3/t20-,21+,22?,26-/m0/s1.
What are the key properties of tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is sourced from PubChem (CID 59285506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).