(1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C18H21NO2 — CID 10401578

IUPAC(1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@]2(C)C1=O
InChIInChI=1S/C18H21NO2/c1-11(12-6-4-3-5-7-12)19-16(20)15-13-8-9-14(10-13)18(15,2)17(19)21/h3-7,11,13-15H,8-10H2,1-2H3/t11-,13-,14+,15-,18-/m0/s1
InChIKeyWLBCHUNCXOBKIH-HMZURLEKSA-N
MW283.37 g/mol
LogP3.17
Rot. Bonds2

About (1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 10401578) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID10401578
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@]2(C)C1=O
InChIInChI=1S/C18H21NO2/c1-11(12-6-4-3-5-7-12)19-16(20)15-13-8-9-14(10-13)18(15,2)17(19)21/h3-7,11,13-15H,8-10H2,1-2H3/t11-,13-,14+,15-,18-/m0/s1
InChIKeyWLBCHUNCXOBKIH-HMZURLEKSA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 134961753
2,6-diphenyl-3,7-bis[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane
CID 102515555
3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836091
(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 100807735
(1S,2S,6R,7R,8S,10R)-4-[(1S)-1-phenylethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311355
(1R,5S)-1-methyl-2-[(1R)-1-phenylethyl]-2-azabicyclo[3.1.0]hexane
CID 102053741
6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one
CID 101182448
6,6-dimethyl-1-(1-phenylethyl)piperidin-3-one
CID 117020911
2-benzhydryl-4,4-dicyclopropyloxazetidin-3-one
CID 14787845
(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 132564041
2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 135072267
3,4,4-trimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 70991873

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 10401578) is (1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is C[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@]2(C)C1=O.
What is the InChIKey of (1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is WLBCHUNCXOBKIH-HMZURLEKSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11(12-6-4-3-5-7-12)19-16(20)15-13-8-9-14(10-13)18(15,2)17(19)21/h3-7,11,13-15H,8-10H2,1-2H3/t11-,13-,14+,15-,18-/m0/s1.
What are the key properties of (1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 283.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 10401578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).