tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C19H25F3N2O3 — CID 177333684

IUPACtert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]([C@H](O)C(F)(F)F)N2Cc1ccccc1
InChIInChI=1S/C19H25F3N2O3/c1-18(2,3)27-17(26)24-11-13-9-14(24)15(16(25)19(20,21)22)23(13)10-12-7-5-4-6-8-12/h4-8,13-16,25H,9-11H2,1-3H3/t13-,14-,15+,16-/m0/s1
InChIKeyXXWBZOLSPULRDI-JONQDZQNSA-N
MW386.41 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 177333684) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID177333684
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Nametert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]([C@H](O)C(F)(F)F)N2Cc1ccccc1
InChIInChI=1S/C19H25F3N2O3/c1-18(2,3)27-17(26)24-11-13-9-14(24)15(16(25)19(20,21)22)23(13)10-12-7-5-4-6-8-12/h4-8,13-16,25H,9-11H2,1-3H3/t13-,14-,15+,16-/m0/s1
InChIKeyXXWBZOLSPULRDI-JONQDZQNSA-N
XLogP3.17
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 164632469
tert-butyl 4-[(3R,4R)-1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate
CID 24783374
tert-butyl (2R,5S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-phenylpyrrolidine-1-carboxylate
CID 57938819
methyl (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate
CID 58253659
(2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid
CID 58253796
(2S,5R)-2-(4-fluorophenyl)-5-((S)-1-hydroxyethyl)-pyrrolidine-1-carboxylic acid t-butyl ester
CID 67371711
tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 67372633
Tert-butyl 2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 67373198
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 67373200
tert-butyl 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 67373554
(S)-2-((R)-1-hydroxyethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylic acid t-butyl ester
CID 67373559
(2S,5R)-2-(4-fluorophenyl)-5-hydroxymethyl-pyrrolidine-1-carboxylic acid t-butyl ester
CID 67374167

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 177333684) is tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]([C@H](O)C(F)(F)F)N2Cc1ccccc1.
What is the InChIKey of tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XXWBZOLSPULRDI-JONQDZQNSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c1-18(2,3)27-17(26)24-11-13-9-14(24)15(16(25)19(20,21)22)23(13)10-12-7-5-4-6-8-12/h4-8,13-16,25H,9-11H2,1-3H3/t13-,14-,15+,16-/m0/s1.
What are the key properties of tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 177333684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).