9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H25F3N2O4 — CID 171956673

IUPAC9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cc(C(F)(F)F)ccc1C1(O)CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H25F3N2O4/c31-30(32,33)19-9-10-27(18(11-19)14-34)29(37)12-20-15-38-16-21(13-29)35(20)28(36)39-17-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-11,20-21,26,37H,12-13,15-17H2
InChIKeyZYDBKUQZOGFIOJ-UHFFFAOYSA-N
MW534.53 g/mol
LogP5.58
Rot. Bonds3

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

9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171956673) has the molecular formula C30H25F3N2O4 and a molecular weight of 534.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171956673
Molecular FormulaC30H25F3N2O4
Molecular Weight534.53 g/mol
Exact Mass534.18
IUPAC Name9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cc(C(F)(F)F)ccc1C1(O)CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H25F3N2O4/c31-30(32,33)19-9-10-27(18(11-19)14-34)29(37)12-20-15-38-16-21(13-29)35(20)28(36)39-17-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-11,20-21,26,37H,12-13,15-17H2
InChIKeyZYDBKUQZOGFIOJ-UHFFFAOYSA-N
XLogP5.58
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963686
2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(trifluoromethyl)benzonitrile
CID 171956672
9H-fluoren-9-ylmethyl 7-(5-cyano-2-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953984
9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954051
9H-fluoren-9-ylmethyl 7-(5-fluoro-2-methylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959252
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-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942542
9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962289
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-(5-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958159
9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961382

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171956673) is 9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#Cc1cc(C(F)(F)F)ccc1C1(O)CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ZYDBKUQZOGFIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O4/c31-30(32,33)19-9-10-27(18(11-19)14-34)29(37)12-20-15-38-16-21(13-29)35(20)28(36)39-17-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-11,20-21,26,37H,12-13,15-17H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 534.53 g/mol, XLogP of 5.58, 3 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-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171956673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).