9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C33H45NO3 — CID 171955904

IUPAC9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCCCCCCCCC1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H45NO3/c1-2-3-4-5-6-7-8-13-21-33(36)22-25-15-14-16-26(23-33)34(25)32(35)37-24-31-29-19-11-9-17-27(29)28-18-10-12-20-30(28)31/h9-12,17-20,25-26,31,36H,2-8,13-16,21-24H2,1H3
InChIKeyAJGRRYJHEUMZGW-UHFFFAOYSA-N
MW503.73 g/mol
LogP8.21
Rot. Bonds11

About 9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171955904) has the molecular formula C33H45NO3 and a molecular weight of 503.73 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171955904
Molecular FormulaC33H45NO3
Molecular Weight503.73 g/mol
Exact Mass503.34
IUPAC Name9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCCCCCCCCC1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H45NO3/c1-2-3-4-5-6-7-8-13-21-33(36)22-25-15-14-16-26(23-33)34(25)32(35)37-24-31-29-19-11-9-17-27(29)28-18-10-12-20-30(28)31/h9-12,17-20,25-26,31,36H,2-8,13-16,21-24H2,1H3
InChIKeyAJGRRYJHEUMZGW-UHFFFAOYSA-N
XLogP8.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962653
9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959558
9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-phenylpropyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962181
9H-fluoren-9-ylmethyl 3-[2-(diethylamino)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957558
9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952618
9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957214
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952124
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955477
9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957064
9H-fluoren-9-ylmethyl 3-amino-3-carbamoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936457
9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963497
9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960156

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171955904) is 9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCCCCCCCCCC1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is AJGRRYJHEUMZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO3/c1-2-3-4-5-6-7-8-13-21-33(36)22-25-15-14-16-26(23-33)34(25)32(35)37-24-31-29-19-11-9-17-27(29)28-18-10-12-20-30(28)31/h9-12,17-20,25-26,31,36H,2-8,13-16,21-24H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 503.73 g/mol, XLogP of 8.21, 11 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-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171955904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).