benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C29H29NO3 — CID 171953531

IUPACbenzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1ccc3c(c1)Cc1ccccc1-3)C2
InChIInChI=1S/C29H29NO3/c31-28(33-19-20-7-2-1-3-8-20)30-24-10-6-11-25(30)18-29(32,17-24)23-13-14-27-22(16-23)15-21-9-4-5-12-26(21)27/h1-5,7-9,12-14,16,24-25,32H,6,10-11,15,17-19H2
InChIKeyHPVGPONGSPXSOR-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.80
Rot. Bonds3

About benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171953531) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171953531
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Namebenzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1ccc3c(c1)Cc1ccccc1-3)C2
InChIInChI=1S/C29H29NO3/c31-28(33-19-20-7-2-1-3-8-20)30-24-10-6-11-25(30)18-29(32,17-24)23-13-14-27-22(16-23)15-21-9-4-5-12-26(21)27/h1-5,7-9,12-14,16,24-25,32H,6,10-11,15,17-19H2
InChIKeyHPVGPONGSPXSOR-UHFFFAOYSA-N
XLogP5.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953745
benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939314
benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455
benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962060
benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
benzyl 3-hydroxy-3-[3-methoxy-4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956966
benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958647
benzyl 3-hydroxy-3-imidazo[1,2-a]pyridin-7-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959909
benzyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959111
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971
benzyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961414

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171953531) is benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1ccc3c(c1)Cc1ccccc1-3)C2.
What is the InChIKey of benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HPVGPONGSPXSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c31-28(33-19-20-7-2-1-3-8-20)30-24-10-6-11-25(30)18-29(32,17-24)23-13-14-27-22(16-23)15-21-9-4-5-12-26(21)27/h1-5,7-9,12-14,16,24-25,32H,6,10-11,15,17-19H2.
What are the key properties of benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171953531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).