1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C14H18N2O2 — CID 175870392

IUPAC1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCOc1ccc(N2C[C@@H]3C[C@H]2CN3C(C)=O)cc1
InChIInChI=1S/C14H18N2O2/c1-10(17)15-8-13-7-12(15)9-16(13)11-3-5-14(18-2)6-4-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyLRQAPCMLOUNMLM-STQMWFEESA-N
MW246.31 g/mol
LogP1.50
Rot. Bonds2

About 1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 175870392) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID175870392
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCOc1ccc(N2C[C@@H]3C[C@H]2CN3C(C)=O)cc1
InChIInChI=1S/C14H18N2O2/c1-10(17)15-8-13-7-12(15)9-16(13)11-3-5-14(18-2)6-4-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyLRQAPCMLOUNMLM-STQMWFEESA-N
XLogP1.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 166294994
(1S,4S)-5-(4-acetylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 66877927
methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
CID 102355680
tert-butyl (1S,4S)-5-(4-phenylmethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166525680
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
[4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate
CID 145113059
[(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 170419726
(4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 57065167
tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 121312171
tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66877515
[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 166525719
(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one
CID 68996228

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 175870392) is 1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is COc1ccc(N2C[C@@H]3C[C@H]2CN3C(C)=O)cc1.
What is the InChIKey of 1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is LRQAPCMLOUNMLM-STQMWFEESA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(17)15-8-13-7-12(15)9-16(13)11-3-5-14(18-2)6-4-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 246.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 175870392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).