9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C32H31NO5 — CID 171942211

IUPAC9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc2c(c1)OCCO2)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H31NO5/c34-31(20-12-13-29-30(18-20)37-15-14-36-29)21-16-22-6-5-7-23(17-21)33(22)32(35)38-19-28-26-10-3-1-8-24(26)25-9-2-4-11-27(25)28/h1-4,8-13,18,21-23,28H,5-7,14-17,19H2
InChIKeyQQMLSSJCUPJOKO-UHFFFAOYSA-N
MW509.60 g/mol
LogP6.22
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171942211) has the molecular formula C32H31NO5 and a molecular weight of 509.60 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171942211
Molecular FormulaC32H31NO5
Molecular Weight509.60 g/mol
Exact Mass509.22
IUPAC Name9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc2c(c1)OCCO2)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H31NO5/c34-31(20-12-13-29-30(18-20)37-15-14-36-29)21-16-22-6-5-7-23(17-21)33(22)32(35)38-19-28-26-10-3-1-8-24(26)25-9-2-4-11-27(25)28/h1-4,8-13,18,21-23,28H,5-7,14-17,19H2
InChIKeyQQMLSSJCUPJOKO-UHFFFAOYSA-N
XLogP6.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942235
9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945849
9H-fluoren-9-ylmethyl 3-(4-trimethylsilylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941324
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950880
9H-fluoren-9-ylmethyl 3-(3-methoxy-4-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947069
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899
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-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939113
9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949587
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950869
9H-fluoren-9-ylmethyl 3-(4-fluoro-3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945117

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171942211) is 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1ccc2c(c1)OCCO2)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is QQMLSSJCUPJOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO5/c34-31(20-12-13-29-30(18-20)37-15-14-36-29)21-16-22-6-5-7-23(17-21)33(22)32(35)38-19-28-26-10-3-1-8-24(26)25-9-2-4-11-27(25)28/h1-4,8-13,18,21-23,28H,5-7,14-17,19H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171942211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).