(4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C16H21NO2 — CID 122160451

IUPAC(4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CC3CC2CO3)cc1
InChIInChI=1S/C16H21NO2/c1-16(2,3)12-6-4-11(5-7-12)15(18)17-9-14-8-13(17)10-19-14/h4-7,13-14H,8-10H2,1-3H3
InChIKeyPSHBQKKQCITNIC-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.60
Rot. Bonds1

About (4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122160451) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122160451
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CC3CC2CO3)cc1
InChIInChI=1S/C16H21NO2/c1-16(2,3)12-6-4-11(5-7-12)15(18)17-9-14-8-13(17)10-19-14/h4-7,13-14H,8-10H2,1-3H3
InChIKeyPSHBQKKQCITNIC-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122271134
(3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122245156
(1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 176615827
5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129268436
1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
CID 118104170
ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
CID 145255190
[2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone
CID 139219312
1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 129353255
(2,5-dimethylfuran-3-yl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122245134
[4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 170785268
methyl (1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 178070427
[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-quinolin-2-ylmethanone
CID 129353573

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122160451) is (4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone is CC(C)(C)c1ccc(C(=O)N2CC3CC2CO3)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is PSHBQKKQCITNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2,3)12-6-4-11(5-7-12)15(18)17-9-14-8-13(17)10-19-14/h4-7,13-14H,8-10H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 259.35 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122160451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).