9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H30FNO4 — CID 171962289

IUPAC9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(F)cc(C)c1C1(O)CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H30FNO4/c1-18-11-20(31)12-19(2)28(18)30(34)13-21-15-35-16-22(14-30)32(21)29(33)36-17-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-12,21-22,27,34H,13-17H2,1-2H3
InChIKeyDGIZQMHWODIZSK-UHFFFAOYSA-N
MW487.57 g/mol
LogP5.44
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171962289) has the molecular formula C30H30FNO4 and a molecular weight of 487.57 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171962289
Molecular FormulaC30H30FNO4
Molecular Weight487.57 g/mol
Exact Mass487.22
IUPAC Name9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(F)cc(C)c1C1(O)CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H30FNO4/c1-18-11-20(31)12-19(2)28(18)30(34)13-21-15-35-16-22(14-30)32(21)29(33)36-17-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-12,21-22,27,34H,13-17H2,1-2H3
InChIKeyDGIZQMHWODIZSK-UHFFFAOYSA-N
XLogP5.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl 7-(5-fluoro-2-methylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959252
9H-fluoren-9-ylmethyl 7-(4-fluoro-3,5-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962362
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3,4,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962462
9H-fluoren-9-ylmethyl 7-(6-fluoro-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964716
9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961382
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964421
9H-fluoren-9-ylmethyl 7-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953859
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958405
9H-fluoren-9-ylmethyl 7-hydroxy-7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952340
9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964543
9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961407
7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936399

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171962289) is 9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cc(F)cc(C)c1C1(O)CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DGIZQMHWODIZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO4/c1-18-11-20(31)12-19(2)28(18)30(34)13-21-15-35-16-22(14-30)32(21)29(33)36-17-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-12,21-22,27,34H,13-17H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 487.57 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171962289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).