9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C33H35NO3 — CID 171947977

IUPAC9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(C)cc(CC(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C33H35NO3/c1-21-14-22(2)16-23(15-21)17-32(35)24-18-25-8-7-9-26(19-24)34(25)33(36)37-20-31-29-12-5-3-10-27(29)28-11-4-6-13-30(28)31/h3-6,10-16,24-26,31H,7-9,17-20H2,1-2H3
InChIKeyXMJFFJIEPVVLJI-UHFFFAOYSA-N
MW493.65 g/mol
LogP7.00
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171947977) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171947977
Molecular FormulaC33H35NO3
Molecular Weight493.65 g/mol
Exact Mass493.26
IUPAC Name9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(C)cc(CC(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C33H35NO3/c1-21-14-22(2)16-23(15-21)17-32(35)24-18-25-8-7-9-26(19-24)34(25)33(36)37-20-31-29-12-5-3-10-27(29)28-11-4-6-13-30(28)31/h3-6,10-16,24-26,31H,7-9,17-20H2,1-2H3
InChIKeyXMJFFJIEPVVLJI-UHFFFAOYSA-N
XLogP7.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949323
9H-fluoren-9-ylmethyl 3-[2-(4-cyanophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946422
9H-fluoren-9-ylmethyl 3-[2-(3-cyanophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946447
9H-fluoren-9-ylmethyl 3-[2-(5-fluoro-2-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948149
9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938633
9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938535
3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 171936295
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950880
9H-fluoren-9-ylmethyl 3-(3-methylbut-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938246
9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939188
9H-fluoren-9-ylmethyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937831
9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949873

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171947977) is 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cc(C)cc(CC(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is XMJFFJIEPVVLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO3/c1-21-14-22(2)16-23(15-21)17-32(35)24-18-25-8-7-9-26(19-24)34(25)33(36)37-20-31-29-12-5-3-10-27(29)28-11-4-6-13-30(28)31/h3-6,10-16,24-26,31H,7-9,17-20H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171947977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).