9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H33NO4 — CID 171954935

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCOc1cccc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H33NO4/c1-2-16-35-24-9-7-8-21(17-24)31(34)18-22-14-15-23(19-31)32(22)30(33)36-20-29-27-12-5-3-10-25(27)26-11-4-6-13-28(26)29/h3-13,17,22-23,29,34H,2,14-16,18-20H2,1H3
InChIKeyHMBXRTICEJJQQY-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.24
Rot. Bonds6

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171954935) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171954935
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCOc1cccc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H33NO4/c1-2-16-35-24-9-7-8-21(17-24)31(34)18-22-14-15-23(19-31)32(22)30(33)36-20-29-27-12-5-3-10-25(27)26-11-4-6-13-28(26)29/h3-13,17,22-23,29,34H,2,14-16,18-20H2,1H3
InChIKeyHMBXRTICEJJQQY-UHFFFAOYSA-N
XLogP6.24
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953339
9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958867
9H-fluoren-9-ylmethyl 3-(3,4-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958478
9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954065
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methoxypyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958090
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961413
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-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955278
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-(3,4-difluoro-5-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954787
9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951815

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171954935) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCOc1cccc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HMBXRTICEJJQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-2-16-35-24-9-7-8-21(17-24)31(34)18-22-14-15-23(19-31)32(22)30(33)36-20-29-27-12-5-3-10-25(27)26-11-4-6-13-28(26)29/h3-13,17,22-23,29,34H,2,14-16,18-20H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171954935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).