9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H28N2O3 — CID 171946561

IUPAC9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESN#Cc1ccccc1CC(=O)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H28N2O3/c32-18-21-8-2-1-7-20(21)17-30(34)22-15-23-13-14-24(16-22)33(23)31(35)36-19-29-27-11-5-3-9-25(27)26-10-4-6-12-28(26)29/h1-12,22-24,29H,13-17,19H2
InChIKeyQWMNFSCNTVWXOB-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.86
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171946561) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171946561
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESN#Cc1ccccc1CC(=O)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H28N2O3/c32-18-21-8-2-1-7-20(21)17-30(34)22-15-23-13-14-24(16-22)33(23)31(35)36-19-29-27-11-5-3-9-25(27)26-10-4-6-12-28(26)29/h1-12,22-24,29H,13-17,19H2
InChIKeyQWMNFSCNTVWXOB-UHFFFAOYSA-N
XLogP5.86
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(2-cyanoacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938816
9H-fluoren-9-ylmethyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938954
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-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944020
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-(3-cyanophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946447
9H-fluoren-9-ylmethyl 3-(2-cyano-5-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946236
9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946261
9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938451
9H-fluoren-9-ylmethyl 3-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941610
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945338

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171946561) is 9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is N#Cc1ccccc1CC(=O)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QWMNFSCNTVWXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c32-18-21-8-2-1-7-20(21)17-30(34)22-15-23-13-14-24(16-22)33(23)31(35)36-19-29-27-11-5-3-9-25(27)26-10-4-6-12-28(26)29/h1-12,22-24,29H,13-17,19H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 5.86, 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-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171946561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).