9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C31H30N2O3 — CID 171960630

IUPAC9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cccc(CC2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H30N2O3/c32-19-22-8-5-7-21(15-22)16-31(35)17-23-9-6-10-24(18-31)33(23)30(34)36-20-29-27-13-3-1-11-25(27)26-12-2-4-14-28(26)29/h1-5,7-8,11-15,23-24,29,35H,6,9-10,16-18,20H2
InChIKeyNJWBSFHKNPPWTM-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.80
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171960630) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171960630
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cccc(CC2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H30N2O3/c32-19-22-8-5-7-21(15-22)16-31(35)17-23-9-6-10-24(18-31)33(23)30(34)36-20-29-27-13-3-1-11-25(27)26-12-2-4-14-28(26)29/h1-5,7-8,11-15,23-24,29,35H,6,9-10,16-18,20H2
InChIKeyNJWBSFHKNPPWTM-UHFFFAOYSA-N
XLogP5.80
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-[(4-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960605
9H-fluoren-9-ylmethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953630
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-[2-(3-cyanophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946447
9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963138
9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961708
9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-phenylpropyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962181
9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966228
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-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960156
9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962220
9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954051

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171960630) is 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#Cc1cccc(CC2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is NJWBSFHKNPPWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O3/c32-19-22-8-5-7-21(15-22)16-31(35)17-23-9-6-10-24(18-31)33(23)30(34)36-20-29-27-13-3-1-11-25(27)26-12-2-4-14-28(26)29/h1-5,7-8,11-15,23-24,29,35H,6,9-10,16-18,20H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 5.80, 4 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-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171960630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).