9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C29H35NO4 — CID 171937913

IUPAC9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)CCCC(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H35NO4/c1-19(2)8-7-13-28(31)20-14-21-16-33-17-22(15-20)30(21)29(32)34-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h3-6,9-12,19-22,27H,7-8,13-18H2,1-2H3
InChIKeyZBBYIQPUQLXHGO-UHFFFAOYSA-N
MW461.60 g/mol
LogP5.81
Rot. Bonds7

About 9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937913) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937913
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)CCCC(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H35NO4/c1-19(2)8-7-13-28(31)20-14-21-16-33-17-22(15-20)30(21)29(32)34-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h3-6,9-12,19-22,27H,7-8,13-18H2,1-2H3
InChIKeyZBBYIQPUQLXHGO-UHFFFAOYSA-N
XLogP5.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 7-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938881
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-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945338
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-(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 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937831
9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938451
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-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947520
9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938085

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937913) is 9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)CCCC(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ZBBYIQPUQLXHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-19(2)8-7-13-28(31)20-14-21-16-33-17-22(15-20)30(21)29(32)34-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h3-6,9-12,19-22,27H,7-8,13-18H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 461.60 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).