9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H29F2NO4 — CID 171954673

IUPAC9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1F
InChIInChI=1S/C30H29F2NO4/c1-36-26-14-13-25(27(31)28(26)32)30(35)15-18-7-6-8-19(16-30)33(18)29(34)37-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-14,18-19,24,35H,6-8,15-17H2,1H3
InChIKeyGJMBWOKNEIQRNN-UHFFFAOYSA-N
MW505.56 g/mol
LogP6.13
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171954673) has the molecular formula C30H29F2NO4 and a molecular weight of 505.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171954673
Molecular FormulaC30H29F2NO4
Molecular Weight505.56 g/mol
Exact Mass505.21
IUPAC Name9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1F
InChIInChI=1S/C30H29F2NO4/c1-36-26-14-13-25(27(31)28(26)32)30(35)15-18-7-6-8-19(16-30)33(18)29(34)37-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-14,18-19,24,35H,6-8,15-17H2,1H3
InChIKeyGJMBWOKNEIQRNN-UHFFFAOYSA-N
XLogP6.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl 3-(4-fluoro-2-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961523
9H-fluoren-9-ylmethyl 3-(4,5-difluoro-2-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954748
9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960955
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-(3,4-difluoro-5-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954787
9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955169
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-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963622
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-(dimethoxymethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963597
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-(3-fluoro-4-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964608

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171954673) is 9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1F.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is GJMBWOKNEIQRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO4/c1-36-26-14-13-25(27(31)28(26)32)30(35)15-18-7-6-8-19(16-30)33(18)29(34)37-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-14,18-19,24,35H,6-8,15-17H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 505.56 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171954673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).