9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C44H43NO6 — CID 100974341

IUPAC9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(C(O[C@H]2CC[C@H]3[C@@H](O)CC[C@@H]2N3C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H43NO6/c1-48-32-20-16-30(17-21-32)44(29-10-4-3-5-11-29,31-18-22-33(49-2)23-19-31)51-42-27-25-39-41(46)26-24-40(42)45(39)43(47)50-28-38-36-14-8-6-12-34(36)35-13-7-9-15-37(35)38/h3-23,38-42,46H,24-28H2,1-2H3/t39-,40-,41-,42-/m0/s1
InChIKeyVCEROSGCDDASCB-IWWWZYECSA-N
MW681.83 g/mol
LogP8.32
Rot. Bonds9

About 9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 100974341) has the molecular formula C44H43NO6 and a molecular weight of 681.83 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID100974341
Molecular FormulaC44H43NO6
Molecular Weight681.83 g/mol
Exact Mass681.31
IUPAC Name9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(C(O[C@H]2CC[C@H]3[C@@H](O)CC[C@@H]2N3C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H43NO6/c1-48-32-20-16-30(17-21-32)44(29-10-4-3-5-11-29,31-18-22-33(49-2)23-19-31)51-42-27-25-39-41(46)26-24-40(42)45(39)43(47)50-28-38-36-14-8-6-12-34(36)35-13-7-9-15-37(35)38/h3-23,38-42,46H,24-28H2,1-2H3/t39-,40-,41-,42-/m0/s1
InChIKeyVCEROSGCDDASCB-IWWWZYECSA-N
XLogP8.32
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate
CID 97294827
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 163335635
tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate
CID 102153212
(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid
CID 102389959
2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid
CID 101006189
1,1-diphenylethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate
CID 91382042
(3R,3aR,6R,6aR)-6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176862335
[4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-methylpyrrolidin-3-yl]methanol
CID 59408053
9H-fluoren-9-ylmethyl N-[6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4,5-tetrahydroxyhexyl]carbamate
CID 58687725
9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-phenylacetate
CID 141038963
9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 101453680

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 100974341) is 9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1ccc(C(O[C@H]2CC[C@H]3[C@@H](O)CC[C@@H]2N3C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VCEROSGCDDASCB-IWWWZYECSA-N. The full InChI is InChI=1S/C44H43NO6/c1-48-32-20-16-30(17-21-32)44(29-10-4-3-5-11-29,31-18-22-33(49-2)23-19-31)51-42-27-25-39-41(46)26-24-40(42)45(39)43(47)50-28-38-36-14-8-6-12-34(36)35-13-7-9-15-37(35)38/h3-23,38-42,46H,24-28H2,1-2H3/t39-,40-,41-,42-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 681.83 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 100974341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).