9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H29NO4 — CID 171944193

IUPAC9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H29NO4/c1-34-23-14-10-19(11-15-23)29(32)20-16-21-12-13-22(17-20)31(21)30(33)35-18-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-11,14-15,20-22,28H,12-13,16-18H2,1H3
InChIKeyGPYSPOJSEHITSF-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.07
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171944193) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171944193
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H29NO4/c1-34-23-14-10-19(11-15-23)29(32)20-16-21-12-13-22(17-20)31(21)30(33)35-18-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-11,14-15,20-22,28H,12-13,16-18H2,1H3
InChIKeyGPYSPOJSEHITSF-UHFFFAOYSA-N
XLogP6.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl 3-(3-methoxy-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947058
9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942235
9H-fluoren-9-ylmethyl 3-(4-trimethylsilylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941324
9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941905
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950869
9H-fluoren-9-ylmethyl 3-(2-methylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950703
9H-fluoren-9-ylmethyl 3-(4-fluoro-3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945117
9H-fluoren-9-ylmethyl 3-(3-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946536
9H-fluoren-9-ylmethyl 3-(3-methoxy-4-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947069
9H-fluoren-9-ylmethyl 7-(4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950842
9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948163
9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940697

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171944193) is 9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GPYSPOJSEHITSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c1-34-23-14-10-19(11-15-23)29(32)20-16-21-12-13-22(17-20)31(21)30(33)35-18-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-11,14-15,20-22,28H,12-13,16-18H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 6.07, 5 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-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171944193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).