[(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate

C25H29NO4 — CID 50903479

IUPAC[(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2COC(C)(C)[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)[C@H]2c1ccccc1
InChIInChI=1S/C25H29NO4/c1-16(27)26-22(18-11-7-5-8-12-18)20-15-29-25(3,4)21(24(20)30-17(2)28)23(26)19-13-9-6-10-14-19/h5-14,20-24H,15H2,1-4H3/t20-,21+,22-,23+,24+/m0/s1
InChIKeyXNXKMGWKVWKHMK-OEYYQIPYSA-N
MW407.51 g/mol
LogP4.30
Rot. Bonds3

About [(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate

[(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate (PubChem CID 50903479) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate
PubChem CID50903479
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name[(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2COC(C)(C)[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)[C@H]2c1ccccc1
InChIInChI=1S/C25H29NO4/c1-16(27)26-22(18-11-7-5-8-12-18)20-15-29-25(3,4)21(24(20)30-17(2)28)23(26)19-13-9-6-10-14-19/h5-14,20-24H,15H2,1-4H3/t20-,21+,22-,23+,24+/m0/s1
InChIKeyXNXKMGWKVWKHMK-OEYYQIPYSA-N
XLogP4.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate?
The IUPAC name of [(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate (CID 50903479) is [(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate.
What is the SMILES notation for [(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate?
The canonical SMILES for [(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate is CC(=O)O[C@@H]1[C@H]2COC(C)(C)[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)[C@H]2c1ccccc1.
What is the InChIKey of [(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate?
The InChIKey is XNXKMGWKVWKHMK-OEYYQIPYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-16(27)26-22(18-11-7-5-8-12-18)20-15-29-25(3,4)21(24(20)30-17(2)28)23(26)19-13-9-6-10-14-19/h5-14,20-24H,15H2,1-4H3/t20-,21+,22-,23+,24+/m0/s1.
What are the key properties of [(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate?
[(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate has a molecular weight of 407.51 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate is sourced from PubChem (CID 50903479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).