phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone

C17H21NO2 — CID 98540800

IUPACphenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone
SMILESCC1(C)O[C@@]2(C)CC[C@@H]1[C@@H]1[C@@H]2N1C(=O)c1ccccc1
InChIInChI=1S/C17H21NO2/c1-16(2)12-9-10-17(3,20-16)14-13(12)18(14)15(19)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14+,17+,18?/m1/s1
InChIKeyYBOXHJIOKCZYHT-RADQJTSESA-N
MW271.36 g/mol
LogP2.86
Rot. Bonds1

About phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone

phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone (PubChem CID 98540800) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone
PubChem CID98540800
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namephenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone
SMILESCC1(C)O[C@@]2(C)CC[C@@H]1[C@@H]1[C@@H]2N1C(=O)c1ccccc1
InChIInChI=1S/C17H21NO2/c1-16(2)12-9-10-17(3,20-16)14-13(12)18(14)15(19)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14+,17+,18?/m1/s1
InChIKeyYBOXHJIOKCZYHT-RADQJTSESA-N
XLogP2.86
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide
CID 98501469
(1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide
CID 98174466
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone
CID 102506692
[(1R,4S)-6-hydroxy-5-azabicyclo[2.1.1]hexan-5-yl]-phenylmethanone
CID 15379256
[(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone
CID 639381
(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone
CID 151500520
(3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 110142940
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
phenyl-[(3R)-3-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]pyrrolidin-1-yl]methanone
CID 97323716
(1R,3S,4S)-3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103353
(3-hydroxy-4,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115269824

Frequently Asked Questions

What is the IUPAC name of phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone?
The IUPAC name of phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone (CID 98540800) is phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone.
What is the SMILES notation for phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone?
The canonical SMILES for phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone is CC1(C)O[C@@]2(C)CC[C@@H]1[C@@H]1[C@@H]2N1C(=O)c1ccccc1.
What is the InChIKey of phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone?
The InChIKey is YBOXHJIOKCZYHT-RADQJTSESA-N. The full InChI is InChI=1S/C17H21NO2/c1-16(2)12-9-10-17(3,20-16)14-13(12)18(14)15(19)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14+,17+,18?/m1/s1.
What are the key properties of phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone?
phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone has a molecular weight of 271.36 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone is sourced from PubChem (CID 98540800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).