9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H33NO5 — CID 171964180

IUPAC9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(C)(CC1(O)CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21)OC
InChIInChI=1S/C27H33NO5/c1-26(31-2,32-3)17-27(30)14-18-12-13-19(15-27)28(18)25(29)33-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,18-19,24,30H,12-17H2,1-3H3
InChIKeyJCJWAQRNOLHEBT-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.69
Rot. Bonds6

About 9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171964180) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171964180
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(C)(CC1(O)CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21)OC
InChIInChI=1S/C27H33NO5/c1-26(31-2,32-3)17-27(30)14-18-12-13-19(15-27)28(18)25(29)33-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,18-19,24,30H,12-17H2,1-3H3
InChIKeyJCJWAQRNOLHEBT-UHFFFAOYSA-N
XLogP4.69
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952124
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955477
9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962195
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-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964943
9H-fluoren-9-ylmethyl 3-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936586
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-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955083
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-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963138
9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955904

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171964180) is 9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(C)(CC1(O)CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21)OC.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JCJWAQRNOLHEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-26(31-2,32-3)17-27(30)14-18-12-13-19(15-27)28(18)25(29)33-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,18-19,24,30H,12-17H2,1-3H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 451.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171964180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).