[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone

C21H29NO3 — CID 146044698

IUPAC[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone
SMILESCOCC1(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)CCC1
InChIInChI=1S/C21H29NO3/c1-25-15-20(10-5-11-20)19(24)22-17-8-9-18(22)21(13-17,14-23)12-16-6-3-2-4-7-16/h2-4,6-7,17-18,23H,5,8-15H2,1H3/t17-,18+,21-/m0/s1
InChIKeyJBQZOAHXCRUDGI-UEXGIBASSA-N
MW343.47 g/mol
LogP2.79
Rot. Bonds6

About [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone (PubChem CID 146044698) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone
PubChem CID146044698
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone
SMILESCOCC1(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)CCC1
InChIInChI=1S/C21H29NO3/c1-25-15-20(10-5-11-20)19(24)22-17-8-9-18(22)21(13-17,14-23)12-16-6-3-2-4-7-16/h2-4,6-7,17-18,23H,5,8-15H2,1H3/t17-,18+,21-/m0/s1
InChIKeyJBQZOAHXCRUDGI-UEXGIBASSA-N
XLogP2.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone?
The IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone (CID 146044698) is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone.
What is the SMILES notation for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone?
The canonical SMILES for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone is COCC1(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)CCC1.
What is the InChIKey of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone?
The InChIKey is JBQZOAHXCRUDGI-UEXGIBASSA-N. The full InChI is InChI=1S/C21H29NO3/c1-25-15-20(10-5-11-20)19(24)22-17-8-9-18(22)21(13-17,14-23)12-16-6-3-2-4-7-16/h2-4,6-7,17-18,23H,5,8-15H2,1H3/t17-,18+,21-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone?
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone has a molecular weight of 343.47 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone is sourced from PubChem (CID 146044698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).