(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide

C18H25NO2 — CID 124834235

IUPAC(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide
SMILESCC[C@H](Oc1ccc(C)cc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H25NO2/c1-3-17(21-15-8-4-12(2)5-9-15)18(20)19-16-11-13-6-7-14(16)10-13/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3,(H,19,20)/t13-,14-,16-,17-/m0/s1
InChIKeyLAPXOMLOKGFAJU-OTRWWLKZSA-N
MW287.40 g/mol
LogP3.46
Rot. Bonds5

About (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide

(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide (PubChem CID 124834235) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide
PubChem CID124834235
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide
SMILESCC[C@H](Oc1ccc(C)cc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H25NO2/c1-3-17(21-15-8-4-12(2)5-9-15)18(20)19-16-11-13-6-7-14(16)10-13/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3,(H,19,20)/t13-,14-,16-,17-/m0/s1
InChIKeyLAPXOMLOKGFAJU-OTRWWLKZSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide with MolForge

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Related Compounds

(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluorophenoxy)butanamide
CID 99131296
(2S)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-naphthalen-2-yloxybutanamide
CID 99131335
N-(2-bicyclo[2.2.1]heptanyl)-2-(2,4-dimethylphenoxy)butanamide
CID 53289081
(2S)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2,5-dimethylphenoxy)butanamide
CID 99131455
N-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylphenoxy)butanamide
CID 43916086
(2S)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluorophenoxy)propanamide
CID 98112246
(2S)-2-(4-methylphenoxy)-N-[2-[[(2S)-2-(4-methylphenoxy)butanoyl]amino]ethyl]butanamide
CID 40796762
(2R)-N-methyl-2-(4-methylphenoxy)butanamide
CID 40742854
(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylphenoxy)propanamide
CID 124713228
(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methylphenoxy)propanamide
CID 100581699
(2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 7030050
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2977082

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide?
The IUPAC name of (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide (CID 124834235) is (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide?
The canonical SMILES for (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide is CC[C@H](Oc1ccc(C)cc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide?
The InChIKey is LAPXOMLOKGFAJU-OTRWWLKZSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-17(21-15-8-4-12(2)5-9-15)18(20)19-16-11-13-6-7-14(16)10-13/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3,(H,19,20)/t13-,14-,16-,17-/m0/s1.
What are the key properties of (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide?
(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide has a molecular weight of 287.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methylphenoxy)butanamide is sourced from PubChem (CID 124834235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).