9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H35NO3 — CID 171964943

IUPAC9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(C1CCCCCC1)C2
InChIInChI=1S/C29H35NO3/c31-28(33-19-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27)30-21-15-16-22(30)18-29(32,17-21)20-9-3-1-2-4-10-20/h5-8,11-14,20-22,27,32H,1-4,9-10,15-19H2
InChIKeyGYPKEHATHDWXQJ-UHFFFAOYSA-N
MW445.60 g/mol
LogP6.26
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171964943) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171964943
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(C1CCCCCC1)C2
InChIInChI=1S/C29H35NO3/c31-28(33-19-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27)30-21-15-16-22(30)18-29(32,17-21)20-9-3-1-2-4-10-20/h5-8,11-14,20-22,27,32H,1-4,9-10,15-19H2
InChIKeyGYPKEHATHDWXQJ-UHFFFAOYSA-N
XLogP6.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

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-amino-3-carbamoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936457
9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951815
9H-fluoren-9-ylmethyl 3-amino-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936470
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-naphthalen-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956454
9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958867
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957485
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957461
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-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964180
9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171964943) is 9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(C1CCCCCC1)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GYPKEHATHDWXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c31-28(33-19-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27)30-21-15-16-22(30)18-29(32,17-21)20-9-3-1-2-4-10-20/h5-8,11-14,20-22,27,32H,1-4,9-10,15-19H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 445.60 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171964943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).