9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C34H33NO3 — CID 171963224

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ccc2ccccc2c1C1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H33NO3/c1-22-17-18-23-9-2-3-12-26(23)32(22)34(37)19-24-10-8-11-25(20-34)35(24)33(36)38-21-31-29-15-6-4-13-27(29)28-14-5-7-16-30(28)31/h2-7,9,12-18,24-25,31,37H,8,10-11,19-21H2,1H3
InChIKeyQZXFCTMMOSFFEO-UHFFFAOYSA-N
MW503.64 g/mol
LogP7.30
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171963224) has the molecular formula C34H33NO3 and a molecular weight of 503.64 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171963224
Molecular FormulaC34H33NO3
Molecular Weight503.64 g/mol
Exact Mass503.25
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ccc2ccccc2c1C1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H33NO3/c1-22-17-18-23-9-2-3-12-26(23)32(22)34(37)19-24-10-8-11-25(20-34)35(24)33(36)38-21-31-29-15-6-4-13-27(29)28-14-5-7-16-30(28)31/h2-7,9,12-18,24-25,31,37H,8,10-11,19-21H2,1H3
InChIKeyQZXFCTMMOSFFEO-UHFFFAOYSA-N
XLogP7.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(2,3-dimethylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958730
9H-fluoren-9-ylmethyl 3-hydroxy-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956454
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3,5-dimethylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954897
9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964017
9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955278
9H-fluoren-9-ylmethyl 3-hydroxy-3-(6-methoxy-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957731
9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960156
9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958051
9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964438
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957485
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957461
9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171963224) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1ccc2ccccc2c1C1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is QZXFCTMMOSFFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO3/c1-22-17-18-23-9-2-3-12-26(23)32(22)34(37)19-24-10-8-11-25(20-34)35(24)33(36)38-21-31-29-15-6-4-13-27(29)28-14-5-7-16-30(28)31/h2-7,9,12-18,24-25,31,37H,8,10-11,19-21H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 7.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171963224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).