3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one

C19H23NO3 — CID 91420731

IUPAC3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one
SMILESCOc1ccc(/N=C2/CCC(=O)C2)cc1O[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C19H23NO3/c1-22-17-7-5-15(20-14-4-6-16(21)10-14)11-19(17)23-18-9-12-2-3-13(18)8-12/h5,7,11-13,18H,2-4,6,8-10H2,1H3/b20-14-/t12-,13+,18+/m0/s1
InChIKeyITNVSOWSYXEQBT-YOMSXJRUSA-N
MW313.40 g/mol
LogP4.09
Rot. Bonds4

About 3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one

3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one (PubChem CID 91420731) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one.

Molecular Properties

Compound Name3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one
PubChem CID91420731
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one
SMILESCOc1ccc(/N=C2/CCC(=O)C2)cc1O[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C19H23NO3/c1-22-17-7-5-15(20-14-4-6-16(21)10-14)11-19(17)23-18-9-12-2-3-13(18)8-12/h5,7,11-13,18H,2-4,6,8-10H2,1H3/b20-14-/t12-,13+,18+/m0/s1
InChIKeyITNVSOWSYXEQBT-YOMSXJRUSA-N
XLogP4.09
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 14010156
3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 129362758
3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride
CID 10016547
(1R,2R,4R)-2-(2-methoxyphenoxy)bicyclo[2.2.1]heptane
CID 18556056
5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 14010190
3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide
CID 67901161
5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one
CID 70927908
2-[2-(chloromethyl)-4-methoxyphenoxy]bicyclo[2.2.1]heptane
CID 114245608
(3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one
CID 15818837
4-(2-bicyclo[2.2.1]heptanyloxy)-2-(chloromethyl)-5-methoxypyridine
CID 21221238
(3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one
CID 70207603
methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate
CID 19690185

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one?
The IUPAC name of 3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one (CID 91420731) is 3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one.
What is the SMILES notation for 3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one?
The canonical SMILES for 3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one is COc1ccc(/N=C2/CCC(=O)C2)cc1O[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one?
The InChIKey is ITNVSOWSYXEQBT-YOMSXJRUSA-N. The full InChI is InChI=1S/C19H23NO3/c1-22-17-7-5-15(20-14-4-6-16(21)10-14)11-19(17)23-18-9-12-2-3-13(18)8-12/h5,7,11-13,18H,2-4,6,8-10H2,1H3/b20-14-/t12-,13+,18+/m0/s1.
What are the key properties of 3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one?
3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one has a molecular weight of 313.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one is sourced from PubChem (CID 91420731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).