9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C32H33NO5 — CID 171963075

IUPAC9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCCC1CC(O)(c1ccc(C3OCCO3)cc1)C2
InChIInChI=1S/C32H33NO5/c34-31(38-20-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29)33-23-6-5-7-24(33)19-32(35,18-23)22-14-12-21(13-15-22)30-36-16-17-37-30/h1-4,8-15,23-24,29-30,35H,5-7,16-20H2
InChIKeyWOGHGZTZKPZDJL-UHFFFAOYSA-N
MW511.62 g/mol
LogP5.89
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171963075) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171963075
Molecular FormulaC32H33NO5
Molecular Weight511.62 g/mol
Exact Mass511.24
IUPAC Name9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCCC1CC(O)(c1ccc(C3OCCO3)cc1)C2
InChIInChI=1S/C32H33NO5/c34-31(38-20-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29)33-23-6-5-7-24(33)19-32(35,18-23)22-14-12-21(13-15-22)30-36-16-17-37-30/h1-4,8-15,23-24,29-30,35H,5-7,16-20H2
InChIKeyWOGHGZTZKPZDJL-UHFFFAOYSA-N
XLogP5.89
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957289
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957485
9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953755
9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958867
9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956540
9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957214
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3,5-dimethylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954897
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957461
9H-fluoren-9-ylmethyl 3-(6-ethoxy-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960305
9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964017
9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960255
9H-fluoren-9-ylmethyl 3-(3,4-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958478

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171963075) is 9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCCC1CC(O)(c1ccc(C3OCCO3)cc1)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is WOGHGZTZKPZDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO5/c34-31(38-20-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29)33-23-6-5-7-24(33)19-32(35,18-23)22-14-12-21(13-15-22)30-36-16-17-37-30/h1-4,8-15,23-24,29-30,35H,5-7,16-20H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171963075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).