9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C34H31NO3 — CID 171942235

IUPAC9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc2ccccc2c1)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H31NO3/c36-33(24-17-16-22-8-1-2-9-23(22)18-24)25-19-26-10-7-11-27(20-25)35(26)34(37)38-21-32-30-14-5-3-12-28(30)29-13-4-6-15-31(29)32/h1-6,8-9,12-18,25-27,32H,7,10-11,19-21H2
InChIKeyMPHUSTDJPJCODF-UHFFFAOYSA-N
MW501.63 g/mol
LogP7.60
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171942235) has the molecular formula C34H31NO3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171942235
Molecular FormulaC34H31NO3
Molecular Weight501.63 g/mol
Exact Mass501.23
IUPAC Name9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc2ccccc2c1)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H31NO3/c36-33(24-17-16-22-8-1-2-9-23(22)18-24)25-19-26-10-7-11-27(20-25)35(26)34(37)38-21-32-30-14-5-3-12-28(30)29-13-4-6-15-31(29)32/h1-6,8-9,12-18,25-27,32H,7,10-11,19-21H2
InChIKeyMPHUSTDJPJCODF-UHFFFAOYSA-N
XLogP7.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945849
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950880
9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942211
9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941905
9H-fluoren-9-ylmethyl 3-(3-methoxy-4-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947069
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939113
9H-fluoren-9-ylmethyl 3-(4-trimethylsilylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941324
9H-fluoren-9-ylmethyl 3-[4-(cyanomethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946372
9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940061
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950869
9H-fluoren-9-ylmethyl 3-(3-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946536

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171942235) is 9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1ccc2ccccc2c1)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is MPHUSTDJPJCODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO3/c36-33(24-17-16-22-8-1-2-9-23(22)18-24)25-19-26-10-7-11-27(20-25)35(26)34(37)38-21-32-30-14-5-3-12-28(30)29-13-4-6-15-31(29)32/h1-6,8-9,12-18,25-27,32H,7,10-11,19-21H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171942235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).