9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C33H35NO4 — CID 171940634

IUPAC9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(CCOCc1ccccc1)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H35NO4/c35-32(17-18-37-21-23-9-2-1-3-10-23)24-19-25-11-8-12-26(20-24)34(25)33(36)38-22-31-29-15-6-4-13-27(29)28-14-5-7-16-30(28)31/h1-7,9-10,13-16,24-26,31H,8,11-12,17-22H2
InChIKeyIIURZTGBSAZONC-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.74
Rot. Bonds8

About 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940634) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171940634
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC Name9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(CCOCc1ccccc1)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H35NO4/c35-32(17-18-37-21-23-9-2-1-3-10-23)24-19-25-11-8-12-26(20-24)34(25)33(36)38-22-31-29-15-6-4-13-27(29)28-14-5-7-16-30(28)31/h1-7,9-10,13-16,24-26,31H,8,11-12,17-22H2
InChIKeyIIURZTGBSAZONC-UHFFFAOYSA-N
XLogP6.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl 3-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941621
9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938451
9H-fluoren-9-ylmethyl 3-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941610
9H-fluoren-9-ylmethyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937831
9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938535
benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939289
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939113
9H-fluoren-9-ylmethyl 3-[2-(3-cyanophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946447
9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947977
9H-fluoren-9-ylmethyl 3-(3-methylbut-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938246
9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938633
9H-fluoren-9-ylmethyl 3-[2-(4-cyanophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946422

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940634) is 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(CCOCc1ccccc1)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IIURZTGBSAZONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO4/c35-32(17-18-37-21-23-9-2-1-3-10-23)24-19-25-11-8-12-26(20-24)34(25)33(36)38-22-31-29-15-6-4-13-27(29)28-14-5-7-16-30(28)31/h1-7,9-10,13-16,24-26,31H,8,11-12,17-22H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).