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

C23H33F3N4O5S — CID 162782400

IUPACpropan-2-yl (2R,3S,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)N[C@H]1C[C@@H](C(F)F)N(C(=O)OC(C)C)[C@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C23H33F3N4O5S/c1-4-36(32,33)29-17-8-18(20(25)26)30(22(31)35-13(2)3)19(17)12-34-16-5-6-23(9-14(23)7-16)21-27-10-15(24)11-28-21/h10-11,13-14,16-20,29H,4-9,12H2,1-3H3/t14-,16+,17+,18+,19+,23-/m1/s1
InChIKeyMEQPJTLPIWHPPA-XLVWDJGUSA-N
MW534.60 g/mol
LogP3.00
Rot. Bonds9

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

propan-2-yl (2R,3S,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 162782400) has the molecular formula C23H33F3N4O5S and a molecular weight of 534.60 g/mol. Its IUPAC name is propan-2-yl (2R,3S,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID162782400
Molecular FormulaC23H33F3N4O5S
Molecular Weight534.60 g/mol
Exact Mass534.21
IUPAC Namepropan-2-yl (2R,3S,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)N[C@H]1C[C@@H](C(F)F)N(C(=O)OC(C)C)[C@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C23H33F3N4O5S/c1-4-36(32,33)29-17-8-18(20(25)26)30(22(31)35-13(2)3)19(17)12-34-16-5-6-23(9-14(23)7-16)21-27-10-15(24)11-28-21/h10-11,13-14,16-20,29H,4-9,12H2,1-3H3/t14-,16+,17+,18+,19+,23-/m1/s1
InChIKeyMEQPJTLPIWHPPA-XLVWDJGUSA-N
XLogP3.00
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3S,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate (CID 162782400) is propan-2-yl (2R,3S,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate is CCS(=O)(=O)N[C@H]1C[C@@H](C(F)F)N(C(=O)OC(C)C)[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,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is MEQPJTLPIWHPPA-XLVWDJGUSA-N. The full InChI is InChI=1S/C23H33F3N4O5S/c1-4-36(32,33)29-17-8-18(20(25)26)30(22(31)35-13(2)3)19(17)12-34-16-5-6-23(9-14(23)7-16)21-27-10-15(24)11-28-21/h10-11,13-14,16-20,29H,4-9,12H2,1-3H3/t14-,16+,17+,18+,19+,23-/m1/s1.
What are the key properties of propan-2-yl (2R,3S,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate?
propan-2-yl (2R,3S,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 534.60 g/mol, XLogP of 3.00, 9 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,5S)-5-(difluoromethyl)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162782400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).