9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C32H33NO4 — CID 171940697

IUPAC9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc(C)c(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C32H33NO4/c1-19-15-30(36-3)20(2)14-28(19)31(34)21-16-22-12-13-23(17-21)33(22)32(35)37-18-29-26-10-6-4-8-24(26)25-9-5-7-11-27(25)29/h4-11,14-15,21-23,29H,12-13,16-18H2,1-3H3
InChIKeyHKUOTJVFRDHEQK-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.69
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171940697) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171940697
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc(C)c(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C32H33NO4/c1-19-15-30(36-3)20(2)14-28(19)31(34)21-16-22-12-13-23(17-21)33(22)32(35)37-18-29-26-10-6-4-8-24(26)25-9-5-7-11-27(25)29/h4-11,14-15,21-23,29H,12-13,16-18H2,1-3H3
InChIKeyHKUOTJVFRDHEQK-UHFFFAOYSA-N
XLogP6.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940716
9H-fluoren-9-ylmethyl 3-(3-methoxy-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947058
9H-fluoren-9-ylmethyl 3-(3-methoxy-4-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947069
9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947077
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-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
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-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946261
9H-fluoren-9-ylmethyl 3-(2-cyano-5-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946236
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950869
9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945007

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171940697) is 9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1cc(C)c(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HKUOTJVFRDHEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-19-15-30(36-3)20(2)14-28(19)31(34)21-16-22-12-13-23(17-21)33(22)32(35)37-18-29-26-10-6-4-8-24(26)25-9-5-7-11-27(25)29/h4-11,14-15,21-23,29H,12-13,16-18H2,1-3H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 6.69, 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-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171940697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).