ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate

C26H27N3O4S — CID 121314653

IUPACethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc([C@@H]2CC[C@@H](C)N(C(=O)OCC3c4ccccc4-c4ccccc43)C2)ns1
InChIInChI=1S/C26H27N3O4S/c1-3-32-25(30)24-27-23(28-34-24)17-13-12-16(2)29(14-17)26(31)33-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,16-17,22H,3,12-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyFBIFEPIHTCVOSL-IAGOWNOFSA-N
MW477.59 g/mol
LogP5.23
Rot. Bonds5

About ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate

ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate (PubChem CID 121314653) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate
PubChem CID121314653
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Nameethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc([C@@H]2CC[C@@H](C)N(C(=O)OCC3c4ccccc4-c4ccccc43)C2)ns1
InChIInChI=1S/C26H27N3O4S/c1-3-32-25(30)24-27-23(28-34-24)17-13-12-16(2)29(14-17)26(31)33-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,16-17,22H,3,12-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyFBIFEPIHTCVOSL-IAGOWNOFSA-N
XLogP5.23
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl (2S,4R)-2,4-dimethylpyrrolidine-1-carboxylate
CID 58682773
9H-fluoren-9-ylmethyl (2S,5R)-2-methyl-5-phenylpiperazine-1-carboxylate
CID 154574606
9H-fluoren-9-ylmethyl 3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 76652146
9H-fluoren-9-ylmethyl (2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 10830778
2-[(2R,5R)-4-(9H-fluoren-9-ylmethoxycarbonyl)-5-methylmorpholin-2-yl]acetic acid
CID 170914115
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
9H-fluoren-9-ylmethyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate
CID 154574605
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylazetidine-2-carboxylic acid
CID 154704783
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 2-(1-methoxyethyl)-4-methylpyrrolidine-1-carboxylate
CID 91556810

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate (CID 121314653) is ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate is CCOC(=O)c1nc([C@@H]2CC[C@@H](C)N(C(=O)OCC3c4ccccc4-c4ccccc43)C2)ns1.
What is the InChIKey of ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is FBIFEPIHTCVOSL-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-3-32-25(30)24-27-23(28-34-24)17-13-12-16(2)29(14-17)26(31)33-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,16-17,22H,3,12-15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate?
ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R,6R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-methylpiperidin-3-yl]-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 121314653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).