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

C30H29NO3 — CID 171950869

IUPAC9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cccc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H29NO3/c1-19-7-6-8-20(15-19)29(32)21-16-22-13-14-23(17-21)31(22)30(33)34-18-28-26-11-4-2-9-24(26)25-10-3-5-12-27(25)28/h2-12,15,21-23,28H,13-14,16-18H2,1H3
InChIKeyXWJTULFSFDSFCB-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.37
Rot. Bonds4

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

9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171950869) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171950869
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cccc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H29NO3/c1-19-7-6-8-20(15-19)29(32)21-16-22-13-14-23(17-21)31(22)30(33)34-18-28-26-11-4-2-9-24(26)25-10-3-5-12-27(25)28/h2-12,15,21-23,28H,13-14,16-18H2,1H3
InChIKeyXWJTULFSFDSFCB-UHFFFAOYSA-N
XLogP6.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950880
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-(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-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948163
9H-fluoren-9-ylmethyl 3-(3-methoxy-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947058
9H-fluoren-9-ylmethyl 3-(2-methylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950703
9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941759
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942235
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-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171950869) is 9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cccc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XWJTULFSFDSFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-19-7-6-8-20(15-19)29(32)21-16-22-13-14-23(17-21)31(22)30(33)34-18-28-26-11-4-2-9-24(26)25-10-3-5-12-27(25)28/h2-12,15,21-23,28H,13-14,16-18H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 6.37, 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-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171950869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).