9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate

C28H33F2N3O5S — CID 129219896

IUPAC9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate
SMILESO=C(NC(CC(=O)N1CCCC(F)(F)C1)CS(=O)(=O)NC1CCC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H33F2N3O5S/c29-28(30)13-6-14-33(18-28)26(34)15-20(17-39(36,37)32-19-7-5-8-19)31-27(35)38-16-25-23-11-3-1-9-21(23)22-10-2-4-12-24(22)25/h1-4,9-12,19-20,25,32H,5-8,13-18H2,(H,31,35)
InChIKeyQXILBNXZUDLKAB-UHFFFAOYSA-N
MW561.65 g/mol
LogP4.01
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate (PubChem CID 129219896) has the molecular formula C28H33F2N3O5S and a molecular weight of 561.65 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate
PubChem CID129219896
Molecular FormulaC28H33F2N3O5S
Molecular Weight561.65 g/mol
Exact Mass561.21
IUPAC Name9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate
SMILESO=C(NC(CC(=O)N1CCCC(F)(F)C1)CS(=O)(=O)NC1CCC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H33F2N3O5S/c29-28(30)13-6-14-33(18-28)26(34)15-20(17-39(36,37)32-19-7-5-8-19)31-27(35)38-16-25-23-11-3-1-9-21(23)22-10-2-4-12-24(22)25/h1-4,9-12,19-20,25,32H,5-8,13-18H2,(H,31,35)
InChIKeyQXILBNXZUDLKAB-UHFFFAOYSA-N
XLogP4.01
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-(cyclobutylsulfamoyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 129204756
9H-fluoren-9-ylmethyl N-[(2S)-4-(4,4-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate
CID 175170385
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 122240309
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid
CID 129204697
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid
CID 129219801
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611
(3R,4R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178202916
9H-fluoren-9-ylmethyl N-[(2S)-1-(acetylsulfamoyl)-3-phenylpropan-2-yl]carbamate
CID 102211054
2-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]azetidin-3-yl]propanoic acid
CID 165461626
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 24729673
9H-fluoren-9-ylmethyl 3-carbamoyl-3-hydroxypiperidine-1-carboxylate
CID 130560080

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate (CID 129219896) is 9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate is O=C(NC(CC(=O)N1CCCC(F)(F)C1)CS(=O)(=O)NC1CCC1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate?
The InChIKey is QXILBNXZUDLKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O5S/c29-28(30)13-6-14-33(18-28)26(34)15-20(17-39(36,37)32-19-7-5-8-19)31-27(35)38-16-25-23-11-3-1-9-21(23)22-10-2-4-12-24(22)25/h1-4,9-12,19-20,25,32H,5-8,13-18H2,(H,31,35).
What are the key properties of 9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate has a molecular weight of 561.65 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[1-(cyclobutylsulfamoyl)-4-(3,3-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129219896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).