9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C28H35NO6 — CID 171959517

IUPAC9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCCOCCCC1(O)CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H35NO6/c1-32-13-14-33-12-6-11-28(31)15-20-17-34-18-21(16-28)29(20)27(30)35-19-26-24-9-4-2-7-22(24)23-8-3-5-10-25(23)26/h2-5,7-10,20-21,26,31H,6,11-19H2,1H3
InChIKeyJNPGHHJALFIVRZ-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.97
Rot. Bonds9

About 9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171959517) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171959517
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCCOCCCC1(O)CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H35NO6/c1-32-13-14-33-12-6-11-28(31)15-20-17-34-18-21(16-28)29(20)27(30)35-19-26-24-9-4-2-7-22(24)23-8-3-5-10-25(23)26/h2-5,7-10,20-21,26,31H,6,11-19H2,1H3
InChIKeyJNPGHHJALFIVRZ-UHFFFAOYSA-N
XLogP3.97
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl 7-hydroxy-7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952340
benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952071
9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961407
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952124
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 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955904
9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959369
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955477
7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936399
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954830
9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-phenylpropyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962181
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964421

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171959517) is 9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COCCOCCCC1(O)CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is JNPGHHJALFIVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO6/c1-32-13-14-33-12-6-11-28(31)15-20-17-34-18-21(16-28)29(20)27(30)35-19-26-24-9-4-2-7-22(24)23-8-3-5-10-25(23)26/h2-5,7-10,20-21,26,31H,6,11-19H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 481.59 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171959517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).