9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate

C24H22F3NO4 — CID 171937011

IUPAC9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate
SMILESO=C1CC2COCC(CC1C(F)(F)F)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H22F3NO4/c25-24(26,27)21-9-14-11-31-12-15(10-22(21)29)28(14)23(30)32-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,14-15,20-21H,9-13H2
InChIKeyKEHXAABTHVHRJX-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.55
Rot. Bonds2

About 9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate

9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate (PubChem CID 171937011) has the molecular formula C24H22F3NO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate
PubChem CID171937011
Molecular FormulaC24H22F3NO4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate
SMILESO=C1CC2COCC(CC1C(F)(F)F)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H22F3NO4/c25-24(26,27)21-9-14-11-31-12-15(10-22(21)29)28(14)23(30)32-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,14-15,20-21H,9-13H2
InChIKeyKEHXAABTHVHRJX-UHFFFAOYSA-N
XLogP4.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938085
2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid
CID 171951541
9H-fluoren-9-ylmethyl 7-(2-aminoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937160
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
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 7-[2-(4-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945112
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-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938881
9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965524
9H-fluoren-9-ylmethyl 7-(4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950842
9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950031
9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965983

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate (CID 171937011) is 9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate is O=C1CC2COCC(CC1C(F)(F)F)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate?
The InChIKey is KEHXAABTHVHRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4/c25-24(26,27)21-9-14-11-31-12-15(10-22(21)29)28(14)23(30)32-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,14-15,20-21H,9-13H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate?
9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate has a molecular weight of 445.44 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate is sourced from PubChem (CID 171937011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).