(4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one

C16H21NO2 — CID 102412825

IUPAC(4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC(C)(C)O[C@H]1CCN2C(=O)[C@@H](c3ccccc3)[C@H]12
InChIInChI=1S/C16H21NO2/c1-16(2,3)19-12-9-10-17-14(12)13(15(17)18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyYZFGKICCABYLDZ-IHRRRGAJSA-N
MW259.35 g/mol
LogP2.57
Rot. Bonds2

About (4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one

(4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 102412825) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID102412825
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC(C)(C)O[C@H]1CCN2C(=O)[C@@H](c3ccccc3)[C@H]12
InChIInChI=1S/C16H21NO2/c1-16(2,3)19-12-9-10-17-14(12)13(15(17)18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyYZFGKICCABYLDZ-IHRRRGAJSA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,6R,7R)-7-phenyl-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
CID 102308620
(7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-1-azabicyclo[5.2.0]non-3-en-9-one
CID 101353411
(7S,8R)-6-hydroxy-8-phenyl-1-azabicyclo[5.2.0]non-3-en-9-one
CID 101353409
(3R,4S)-1-tert-butyl-3,4-diphenylazetidin-2-one
CID 135070728
(1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 100983279
cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one
CID 101134635
2-phenylazetidine-1-carbaldehyde
CID 172843566
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
(3R,4S)-4-cyclohexyl-1,3-diphenylazetidin-2-one
CID 102205609
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene
CID 143806544

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one (CID 102412825) is (4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one is CC(C)(C)O[C@H]1CCN2C(=O)[C@@H](c3ccccc3)[C@H]12.
What is the InChIKey of (4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is YZFGKICCABYLDZ-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2,3)19-12-9-10-17-14(12)13(15(17)18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14-/m0/s1.
What are the key properties of (4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one?
(4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 259.35 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-[(2-methylpropan-2-yl)oxy]-6-phenyl-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 102412825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).