9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C31H33NO5 — CID 171954830

IUPAC9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)Oc1ccc(C2(O)CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C31H33NO5/c1-20(2)37-24-13-11-21(12-14-24)31(34)15-22-17-35-18-23(16-31)32(22)30(33)36-19-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-14,20,22-23,29,34H,15-19H2,1-2H3
InChIKeyXDPBHGFFHVPXTE-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.47
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171954830) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171954830
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)Oc1ccc(C2(O)CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C31H33NO5/c1-20(2)37-24-13-11-21(12-14-24)31(34)15-22-17-35-18-23(16-31)32(22)30(33)36-19-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-14,20,22-23,29,34H,15-19H2,1-2H3
InChIKeyXDPBHGFFHVPXTE-UHFFFAOYSA-N
XLogP5.47
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961407
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 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-(3,4,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962462
9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956255
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-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961382
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 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958867
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 7-hydroxy-7-(5-phenylmethoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953314

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171954830) is 9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)Oc1ccc(C2(O)CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is XDPBHGFFHVPXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5/c1-20(2)37-24-13-11-21(12-14-24)31(34)15-22-17-35-18-23(16-31)32(22)30(33)36-19-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-14,20,22-23,29,34H,15-19H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 5.47, 5 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-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171954830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).