9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C28H33NO6 — CID 171950031

IUPAC9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(C)(CC(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21)OC
InChIInChI=1S/C28H33NO6/c1-28(32-2,33-3)14-26(30)18-12-19-15-34-16-20(13-18)29(19)27(31)35-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,18-20,25H,12-17H2,1-3H3
InChIKeyFJIUKSIERIXFDQ-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.38
Rot. Bonds7

About 9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171950031) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171950031
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(C)(CC(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21)OC
InChIInChI=1S/C28H33NO6/c1-28(32-2,33-3)14-26(30)18-12-19-15-34-16-20(13-18)29(19)27(31)35-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,18-20,25H,12-17H2,1-3H3
InChIKeyFJIUKSIERIXFDQ-UHFFFAOYSA-N
XLogP4.38
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-O-(9H-fluoren-9-ylmethyl) 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936324
9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938535
9H-fluoren-9-ylmethyl 7-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938881
9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937913
9H-fluoren-9-ylmethyl 7-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943042
9H-fluoren-9-ylmethyl 7-(4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950842
9H-fluoren-9-ylmethyl 7-[2-(4-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945112
9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938085
9H-fluoren-9-ylmethyl 7-[2-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946505
9H-fluoren-9-ylmethyl 7-(2-fluoro-6-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947299
9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947520
9H-fluoren-9-ylmethyl 7-(2-aminoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937160

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171950031) is 9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COC(C)(CC(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21)OC.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FJIUKSIERIXFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-28(32-2,33-3)14-26(30)18-12-19-15-34-16-20(13-18)29(19)27(31)35-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,18-20,25H,12-17H2,1-3H3.
What are the key properties of 9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 479.57 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171950031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).