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

C35H33NO5 — CID 171953339

IUPAC9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2COCC1CC(O)(c1cccc(OCc3ccccc3)c1)C2
InChIInChI=1S/C35H33NO5/c37-34(41-23-33-31-15-6-4-13-29(31)30-14-5-7-16-32(30)33)36-26-18-35(38,19-27(36)22-39-21-26)25-11-8-12-28(17-25)40-20-24-9-2-1-3-10-24/h1-17,26-27,33,38H,18-23H2
InChIKeyQTYOXYYXVLRGHO-UHFFFAOYSA-N
MW547.65 g/mol
LogP6.27
Rot. Bonds6

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

9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171953339) has the molecular formula C35H33NO5 and a molecular weight of 547.65 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171953339
Molecular FormulaC35H33NO5
Molecular Weight547.65 g/mol
Exact Mass547.24
IUPAC Name9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2COCC1CC(O)(c1cccc(OCc3ccccc3)c1)C2
InChIInChI=1S/C35H33NO5/c37-34(41-23-33-31-15-6-4-13-29(31)30-14-5-7-16-32(30)33)36-26-18-35(38,19-27(36)22-39-21-26)25-11-8-12-28(17-25)40-20-24-9-2-1-3-10-24/h1-17,26-27,33,38H,18-23H2
InChIKeyQTYOXYYXVLRGHO-UHFFFAOYSA-N
XLogP6.27
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-phenylmethoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953314
9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961407
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3,4,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962462
9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953338
9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954935
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-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958405
9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956255
benzyl 7-hydroxy-7-naphthalen-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956451
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954830
9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964543

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171953339) is 9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2COCC1CC(O)(c1cccc(OCc3ccccc3)c1)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is QTYOXYYXVLRGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO5/c37-34(41-23-33-31-15-6-4-13-29(31)30-14-5-7-16-32(30)33)36-26-18-35(38,19-27(36)22-39-21-26)25-11-8-12-28(17-25)40-20-24-9-2-1-3-10-24/h1-17,26-27,33,38H,18-23H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 547.65 g/mol, XLogP of 6.27, 6 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-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171953339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).