(1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

C16H21NO5 — CID 166680369

IUPAC(1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESCOCO[C@H]1[C@H]2[C@@H](O)C[C@@H]1C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C16H21NO5/c1-20-9-22-15-12-7-13(18)14(15)17(16(12)19)8-10-3-5-11(21-2)6-4-10/h3-6,12-15,18H,7-9H2,1-2H3/t12-,13-,14+,15+/m0/s1
InChIKeyRRNFFVLRSCIIJF-BYNSBNAKSA-N
MW307.35 g/mol
LogP0.78
Rot. Bonds6

About (1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

(1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 166680369) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID166680369
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESCOCO[C@H]1[C@H]2[C@@H](O)C[C@@H]1C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C16H21NO5/c1-20-9-22-15-12-7-13(18)14(15)17(16(12)19)8-10-3-5-11(21-2)6-4-10/h3-6,12-15,18H,7-9H2,1-2H3/t12-,13-,14+,15+/m0/s1
InChIKeyRRNFFVLRSCIIJF-BYNSBNAKSA-N
XLogP0.78
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one (CID 166680369) is (1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one is COCO[C@H]1[C@H]2[C@@H](O)C[C@@H]1C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of (1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is RRNFFVLRSCIIJF-BYNSBNAKSA-N. The full InChI is InChI=1S/C16H21NO5/c1-20-9-22-15-12-7-13(18)14(15)17(16(12)19)8-10-3-5-11(21-2)6-4-10/h3-6,12-15,18H,7-9H2,1-2H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of (1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one?
(1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 307.35 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 166680369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).