9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C33H35NO4 — CID 171940757

IUPAC9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)Oc1ccccc1C(=O)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H35NO4/c1-21(2)38-31-17-8-7-16-29(31)32(35)22-18-23-10-9-11-24(19-22)34(23)33(36)37-20-30-27-14-5-3-12-25(27)26-13-4-6-15-28(26)30/h3-8,12-17,21-24,30H,9-11,18-20H2,1-2H3
InChIKeyHHLSJVJRBDDDBT-UHFFFAOYSA-N
MW509.65 g/mol
LogP7.24
Rot. Bonds6

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

9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940757) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171940757
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC Name9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)Oc1ccccc1C(=O)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H35NO4/c1-21(2)38-31-17-8-7-16-29(31)32(35)22-18-23-10-9-11-24(19-22)34(23)33(36)37-20-30-27-14-5-3-12-25(27)26-13-4-6-15-28(26)30/h3-8,12-17,21-24,30H,9-11,18-20H2,1-2H3
InChIKeyHHLSJVJRBDDDBT-UHFFFAOYSA-N
XLogP7.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-[2-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949298
tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940756
9H-fluoren-9-ylmethyl 3-(2-phenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943259
9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945007
3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 171936295
9H-fluoren-9-ylmethyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945923
9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938535
9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947415
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950880
9H-fluoren-9-ylmethyl 3-(4-trimethylsilylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941324
9H-fluoren-9-ylmethyl 3-(3-methylbut-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938246
9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942235

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940757) is 9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)Oc1ccccc1C(=O)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HHLSJVJRBDDDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO4/c1-21(2)38-31-17-8-7-16-29(31)32(35)22-18-23-10-9-11-24(19-22)34(23)33(36)37-20-30-27-14-5-3-12-25(27)26-13-4-6-15-28(26)30/h3-8,12-17,21-24,30H,9-11,18-20H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 7.24, 6 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-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).