benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H29NO3 — CID 171939314

IUPACbenzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc2c(c1)Cc1ccccc1-2)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C30H29NO3/c32-29(22-13-14-28-23(16-22)15-21-9-4-5-12-27(21)28)24-17-25-10-6-11-26(18-24)31(25)30(33)34-19-20-7-2-1-3-8-20/h1-5,7-9,12-14,16,24-26H,6,10-11,15,17-19H2
InChIKeyFDUMRKLTUIDLGZ-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.41
Rot. Bonds4

About benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171939314) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171939314
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Namebenzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc2c(c1)Cc1ccccc1-2)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C30H29NO3/c32-29(22-13-14-28-23(16-22)15-21-9-4-5-12-27(21)28)24-17-25-10-6-11-26(18-24)31(25)30(33)34-19-20-7-2-1-3-8-20/h1-5,7-9,12-14,16,24-26H,6,10-11,15,17-19H2
InChIKeyFDUMRKLTUIDLGZ-UHFFFAOYSA-N
XLogP6.41
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 ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-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

benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953531
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944666
benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940062
benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290
benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944493
benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949149
9H-fluoren-2-yl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171939300

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171939314) is benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1ccc2c(c1)Cc1ccccc1-2)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FDUMRKLTUIDLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c32-29(22-13-14-28-23(16-22)15-21-9-4-5-12-27(21)28)24-17-25-10-6-11-26(18-24)31(25)30(33)34-19-20-7-2-1-3-8-20/h1-5,7-9,12-14,16,24-26H,6,10-11,15,17-19H2.
What are the key properties of benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171939314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).