tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

C16H21NO2 — CID 178086462

IUPACtert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](c3ccccc3)[C@@H]21
InChIInChI=1S/C16H21NO2/c1-16(2,3)19-15(18)17-10-9-12-13(14(12)17)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyOYNBNGRHQYZWSL-MGPQQGTHSA-N
MW259.35 g/mol
LogP3.41
Rot. Bonds1

About tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 178086462) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID178086462
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nametert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](c3ccccc3)[C@@H]21
InChIInChI=1S/C16H21NO2/c1-16(2,3)19-15(18)17-10-9-12-13(14(12)17)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyOYNBNGRHQYZWSL-MGPQQGTHSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 178086462) is tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](c3ccccc3)[C@@H]21.
What is the InChIKey of tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is OYNBNGRHQYZWSL-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2,3)19-15(18)17-10-9-12-13(14(12)17)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14-/m1/s1.
What are the key properties of tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 178086462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).