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

C38H37NO3 — CID 171953755

IUPAC9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC1(C)c2ccccc2-c2ccc(C3(O)CC4CCCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C38H37NO3/c1-37(2)34-17-8-7-16-31(34)32-19-18-24(20-35(32)37)38(41)21-25-10-9-11-26(22-38)39(25)36(40)42-23-33-29-14-5-3-12-27(29)28-13-4-6-15-30(28)33/h3-8,12-20,25-26,33,41H,9-11,21-23H2,1-2H3
InChIKeyDMPBVBALPZYBDA-UHFFFAOYSA-N
MW555.72 g/mol
LogP8.15
Rot. Bonds3

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

9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171953755) has the molecular formula C38H37NO3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171953755
Molecular FormulaC38H37NO3
Molecular Weight555.72 g/mol
Exact Mass555.28
IUPAC Name9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC1(C)c2ccccc2-c2ccc(C3(O)CC4CCCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C38H37NO3/c1-37(2)34-17-8-7-16-31(34)32-19-18-24(20-35(32)37)38(41)21-25-10-9-11-26(22-38)39(25)36(40)42-23-33-29-14-5-3-12-27(29)28-13-4-6-15-30(28)33/h3-8,12-20,25-26,33,41H,9-11,21-23H2,1-2H3
InChIKeyDMPBVBALPZYBDA-UHFFFAOYSA-N
XLogP8.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953745
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-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964017
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-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957461
9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963075
9H-fluoren-9-ylmethyl 3-(6-ethoxy-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960305
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-(3,4-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958478
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-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842
9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958867

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171953755) is 9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC1(C)c2ccccc2-c2ccc(C3(O)CC4CCCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DMPBVBALPZYBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37NO3/c1-37(2)34-17-8-7-16-31(34)32-19-18-24(20-35(32)37)38(41)21-25-10-9-11-26(22-38)39(25)36(40)42-23-33-29-14-5-3-12-27(29)28-13-4-6-15-30(28)33/h3-8,12-20,25-26,33,41H,9-11,21-23H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 555.72 g/mol, XLogP of 8.15, 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-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171953755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).