9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C33H37NO5 — CID 171957064

IUPAC9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOc1ccccc1OCCC1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H37NO5/c1-2-37-30-16-7-8-17-31(30)38-19-18-33(36)20-23-10-9-11-24(21-33)34(23)32(35)39-22-29-27-14-5-3-12-25(27)26-13-4-6-15-28(26)29/h3-8,12-17,23-24,29,36H,2,9-11,18-22H2,1H3
InChIKeyACTULXCPXOTVPW-UHFFFAOYSA-N
MW527.66 g/mol
LogP6.55
Rot. Bonds8

About 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171957064) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171957064
Molecular FormulaC33H37NO5
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC Name9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOc1ccccc1OCCC1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H37NO5/c1-2-37-30-16-7-8-17-31(30)38-19-18-33(36)20-23-10-9-11-24(21-33)34(23)32(35)39-22-29-27-14-5-3-12-25(27)26-13-4-6-15-28(26)29/h3-8,12-17,23-24,29,36H,2,9-11,18-22H2,1H3
InChIKeyACTULXCPXOTVPW-UHFFFAOYSA-N
XLogP6.55
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955904
9H-fluoren-9-ylmethyl 3-[2-(diethylamino)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957558
9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952618
9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-phenylpropyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962181
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-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962653
9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959558
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952124
9H-fluoren-9-ylmethyl 3-amino-3-carbamoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936457
9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963497
9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955169
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960170

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171957064) is 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCOc1ccccc1OCCC1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ACTULXCPXOTVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO5/c1-2-37-30-16-7-8-17-31(30)38-19-18-33(36)20-23-10-9-11-24(21-33)34(23)32(35)39-22-29-27-14-5-3-12-25(27)26-13-4-6-15-28(26)29/h3-8,12-17,23-24,29,36H,2,9-11,18-22H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 527.66 g/mol, XLogP of 6.55, 8 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-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171957064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).