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

C22H31F3N4O5S — CID 162782536

IUPACpropan-2-yl (2R,3S)-3-(difluoromethylsulfonylamino)-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)C(F)F)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C22H31F3N4O5S/c1-13(2)34-21(30)29-7-3-4-17(28-35(31,32)20(24)25)18(29)12-33-16-5-6-22(9-14(22)8-16)19-26-10-15(23)11-27-19/h10-11,13-14,16-18,20,28H,3-9,12H2,1-2H3/t14-,16+,17+,18+,22-/m1/s1
InChIKeyLEAODSZNIXTJHN-VBAMYXKLSA-N
MW520.57 g/mol
LogP2.96
Rot. Bonds8

About propan-2-yl (2R,3S)-3-(difluoromethylsulfonylamino)-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-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 162782536) has the molecular formula C22H31F3N4O5S and a molecular weight of 520.57 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-3-(difluoromethylsulfonylamino)-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-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate
PubChem CID162782536
Molecular FormulaC22H31F3N4O5S
Molecular Weight520.57 g/mol
Exact Mass520.20
IUPAC Namepropan-2-yl (2R,3S)-3-(difluoromethylsulfonylamino)-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)C(F)F)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C22H31F3N4O5S/c1-13(2)34-21(30)29-7-3-4-17(28-35(31,32)20(24)25)18(29)12-33-16-5-6-22(9-14(22)8-16)19-26-10-15(23)11-27-19/h10-11,13-14,16-18,20,28H,3-9,12H2,1-2H3/t14-,16+,17+,18+,22-/m1/s1
InChIKeyLEAODSZNIXTJHN-VBAMYXKLSA-N
XLogP2.96
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-3-(difluoromethylsulfonylamino)-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-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate (CID 162782536) is propan-2-yl (2R,3S)-3-(difluoromethylsulfonylamino)-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-(difluoromethylsulfonylamino)-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-(difluoromethylsulfonylamino)-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)C(F)F)[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-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is LEAODSZNIXTJHN-VBAMYXKLSA-N. The full InChI is InChI=1S/C22H31F3N4O5S/c1-13(2)34-21(30)29-7-3-4-17(28-35(31,32)20(24)25)18(29)12-33-16-5-6-22(9-14(22)8-16)19-26-10-15(23)11-27-19/h10-11,13-14,16-18,20,28H,3-9,12H2,1-2H3/t14-,16+,17+,18+,22-/m1/s1.
What are the key properties of propan-2-yl (2R,3S)-3-(difluoromethylsulfonylamino)-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-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 520.57 g/mol, XLogP of 2.96, 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-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 162782536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).