2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone

C14H17NO3 — CID 79601259

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC3CCC2C3)cc1O
InChIInChI=1S/C14H17NO3/c1-18-13-5-3-10(7-12(13)16)14(17)15-8-9-2-4-11(15)6-9/h3,5,7,9,11,16H,2,4,6,8H2,1H3
InChIKeyKEXNIPXRRXYXPE-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.03
Rot. Bonds2

About 2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone

2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone (PubChem CID 79601259) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone
PubChem CID79601259
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC3CCC2C3)cc1O
InChIInChI=1S/C14H17NO3/c1-18-13-5-3-10(7-12(13)16)14(17)15-8-9-2-4-11(15)6-9/h3,5,7,9,11,16H,2,4,6,8H2,1H3
InChIKeyKEXNIPXRRXYXPE-UHFFFAOYSA-N
XLogP2.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-methoxyphenyl)-[(1R,5S)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133120771
(3-hydroxy-4-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 79672444
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79672567
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride
CID 65372154
2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107025937
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 70709635
(3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79733149
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 56900540
(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79726071
2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone
CID 47318080
1-(3-hydroxy-4-methoxybenzoyl)piperidine-2-carboxamide
CID 79673840
2-azabicyclo[2.2.1]heptan-2-yl-(2-hydroxy-4-methylphenyl)methanone
CID 61072122

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone (CID 79601259) is 2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CC3CCC2C3)cc1O.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone?
The InChIKey is KEXNIPXRRXYXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-18-13-5-3-10(7-12(13)16)14(17)15-8-9-2-4-11(15)6-9/h3,5,7,9,11,16H,2,4,6,8H2,1H3.
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone?
2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone has a molecular weight of 247.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone is sourced from PubChem (CID 79601259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).