propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate

C22H32F2N4O5S — CID 162782355

IUPACpropan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](NS(=O)(=O)CF)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C22H32F2N4O5S/c1-14(2)33-21(29)28-7-3-4-18(27-34(30,31)13-23)19(28)12-32-17-5-6-22(9-15(22)8-17)20-25-10-16(24)11-26-20/h10-11,14-15,17-19,27H,3-9,12-13H2,1-2H3/t15-,17+,18+,19+,22-/m1/s1
InChIKeyBRFNASSUECHNQQ-FLAFYDAQSA-N
MW502.58 g/mol
LogP2.67
Rot. Bonds8

About propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate

propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 162782355) has the molecular formula C22H32F2N4O5S and a molecular weight of 502.58 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate
PubChem CID162782355
Molecular FormulaC22H32F2N4O5S
Molecular Weight502.58 g/mol
Exact Mass502.21
IUPAC Namepropan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](NS(=O)(=O)CF)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C22H32F2N4O5S/c1-14(2)33-21(29)28-7-3-4-18(27-34(30,31)13-23)19(28)12-32-17-5-6-22(9-15(22)8-17)20-25-10-16(24)11-26-20/h10-11,14-15,17-19,27H,3-9,12-13H2,1-2H3/t15-,17+,18+,19+,22-/m1/s1
InChIKeyBRFNASSUECHNQQ-FLAFYDAQSA-N
XLogP2.67
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate (CID 162782355) is propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@H](NS(=O)(=O)CF)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1.
What is the InChIKey of propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is BRFNASSUECHNQQ-FLAFYDAQSA-N. The full InChI is InChI=1S/C22H32F2N4O5S/c1-14(2)33-21(29)28-7-3-4-18(27-34(30,31)13-23)19(28)12-32-17-5-6-22(9-15(22)8-17)20-25-10-16(24)11-26-20/h10-11,14-15,17-19,27H,3-9,12-13H2,1-2H3/t15-,17+,18+,19+,22-/m1/s1.
What are the key properties of propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 162782355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).