9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C29H35NO3 — CID 171938535

IUPAC9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)CC(=O)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H35NO3/c1-29(2,3)17-27(31)19-15-20-9-8-10-21(16-19)30(20)28(32)33-18-26-24-13-6-4-11-22(24)23-12-5-7-14-25(23)26/h4-7,11-14,19-21,26H,8-10,15-18H2,1-3H3
InChIKeyPOAHPCVYCOPUNF-UHFFFAOYSA-N
MW445.60 g/mol
LogP6.57
Rot. Bonds4

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

9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171938535) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171938535
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)CC(=O)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H35NO3/c1-29(2,3)17-27(31)19-15-20-9-8-10-21(16-19)30(20)28(32)33-18-26-24-13-6-4-11-22(24)23-12-5-7-14-25(23)26/h4-7,11-14,19-21,26H,8-10,15-18H2,1-3H3
InChIKeyPOAHPCVYCOPUNF-UHFFFAOYSA-N
XLogP6.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl 3-(3-methylbut-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938246
9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938633
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-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937831
9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947977
9H-fluoren-9-ylmethyl 3-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941621
9H-fluoren-9-ylmethyl 7-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950031
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-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938954
9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951277
9H-fluoren-9-ylmethyl 3-[2-(4-cyanophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946422
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940634

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171938535) is 9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)CC(=O)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is POAHPCVYCOPUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-29(2,3)17-27(31)19-15-20-9-8-10-21(16-19)30(20)28(32)33-18-26-24-13-6-4-11-22(24)23-12-5-7-14-25(23)26/h4-7,11-14,19-21,26H,8-10,15-18H2,1-3H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 445.60 g/mol, XLogP of 6.57, 4 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-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171938535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).