9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid

C47H56N2O14 — CID 162105589

IUPAC9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1CCC(N(C[C@H](O)[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)C[C@H](O)[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)CC1.O=CO
InChIInChI=1S/C46H54N2O12.CH2O2/c49-36(40(53)42-38(51)26-56-44(59-42)28-11-3-1-4-12-28)23-48(24-37(50)41(54)43-39(52)27-57-45(60-43)29-13-5-2-6-14-29)30-19-21-47(22-20-30)46(55)58-25-35-33-17-9-7-15-31(33)32-16-8-10-18-34(32)35;2-1-3/h1-18,30,35-45,49-54H,19-27H2;1H,(H,2,3)/t36-,37-,38+,39+,40+,41+,42+,43+,44?,45?;/m0./s1
InChIKeyZFLRHJYGIBZSCJ-IFBYUOMKSA-N
MW872.97 g/mol
LogP2.80
Rot. Bonds13

About 9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid

9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid (PubChem CID 162105589) has the molecular formula C47H56N2O14 and a molecular weight of 872.97 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid
PubChem CID162105589
Molecular FormulaC47H56N2O14
Molecular Weight872.97 g/mol
Exact Mass872.37
IUPAC Name9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1CCC(N(C[C@H](O)[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)C[C@H](O)[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)CC1.O=CO
InChIInChI=1S/C46H54N2O12.CH2O2/c49-36(40(53)42-38(51)26-56-44(59-42)28-11-3-1-4-12-28)23-48(24-37(50)41(54)43-39(52)27-57-45(60-43)29-13-5-2-6-14-29)30-19-21-47(22-20-30)46(55)58-25-35-33-17-9-7-15-31(33)32-16-8-10-18-34(32)35;2-1-3/h1-18,30,35-45,49-54H,19-27H2;1H,(H,2,3)/t36-,37-,38+,39+,40+,41+,42+,43+,44?,45?;/m0./s1
InChIKeyZFLRHJYGIBZSCJ-IFBYUOMKSA-N
XLogP2.80
TPSA228.38 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.97
LogP ≤ 52.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(4-aminopiperidin-1-yl)-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol
CID 139581033
9H-fluoren-9-ylmethyl N-[[5-[3-[bis[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]amino]propoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate
CID 138560507
9H-fluoren-9-ylmethyl 4-(1-hydroxyethyl)piperidine-1-carboxylate
CID 106837102
3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol
CID 160770521
(1R,2S)-3-[butyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol
CID 90225375
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 63310303
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 4-benzylpiperidine-1-carboxylate
CID 102221470
4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid
CID 85342909
9H-fluoren-9-ylmethyl 4-carbonochloridoylpiperidine-1-carboxylate
CID 86647451
9H-fluoren-9-ylmethyl 4-cyanopiperidine-1-carboxylate
CID 2757965
[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]methylazanium
CID 7010657

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid (CID 162105589) is 9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid is O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(N(C[C@H](O)[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)C[C@H](O)[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)CC1.O=CO.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid?
The InChIKey is ZFLRHJYGIBZSCJ-IFBYUOMKSA-N. The full InChI is InChI=1S/C46H54N2O12.CH2O2/c49-36(40(53)42-38(51)26-56-44(59-42)28-11-3-1-4-12-28)23-48(24-37(50)41(54)43-39(52)27-57-45(60-43)29-13-5-2-6-14-29)30-19-21-47(22-20-30)46(55)58-25-35-33-17-9-7-15-31(33)32-16-8-10-18-34(32)35;2-1-3/h1-18,30,35-45,49-54H,19-27H2;1H,(H,2,3)/t36-,37-,38+,39+,40+,41+,42+,43+,44?,45?;/m0./s1.
What are the key properties of 9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid?
9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid has a molecular weight of 872.97 g/mol, XLogP of 2.80, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid is sourced from PubChem (CID 162105589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).