9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C28H28N2O4 — CID 171959369

IUPAC9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2COCC1CC(O)(Cc1ccccn1)C2
InChIInChI=1S/C28H28N2O4/c31-27(34-18-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26)30-20-14-28(32,15-21(30)17-33-16-20)13-19-7-5-6-12-29-19/h1-12,20-21,26,32H,13-18H2
InChIKeyKEPMANAXJNZLDC-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.17
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171959369) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171959369
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2COCC1CC(O)(Cc1ccccn1)C2
InChIInChI=1S/C28H28N2O4/c31-27(34-18-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26)30-20-14-28(32,15-21(30)17-33-16-20)13-19-7-5-6-12-29-19/h1-12,20-21,26,32H,13-18H2
InChIKeyKEPMANAXJNZLDC-UHFFFAOYSA-N
XLogP4.17
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960170
9H-fluoren-9-ylmethyl 7-hydroxy-7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952340
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3,4,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962462
9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964543
9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951815
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964421
9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960156
9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959517
9H-fluoren-9-ylmethyl 7-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953859
9H-fluoren-9-ylmethyl 7-(4-fluoro-3,5-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962362
9H-fluoren-9-ylmethyl 7-(6-fluoro-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964716
9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956255

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171959369) is 9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2COCC1CC(O)(Cc1ccccn1)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is KEPMANAXJNZLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c31-27(34-18-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26)30-20-14-28(32,15-21(30)17-33-16-20)13-19-7-5-6-12-29-19/h1-12,20-21,26,32H,13-18H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 4.17, 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 7-hydroxy-7-(pyridin-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171959369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).