methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

C22H32FN5O5S — CID 162782352

IUPACmethyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N2CCC2)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C22H32FN5O5S/c1-14-8-18(26-34(30,31)27-6-3-7-27)19(28(14)21(29)32-2)13-33-17-4-5-22(10-15(22)9-17)20-24-11-16(23)12-25-20/h11-12,14-15,17-19,26H,3-10,13H2,1-2H3/t14-,15-,17+,18+,19+,22-/m1/s1
InChIKeyDTNQHDYDRZFPRF-YQRBJHIPSA-N
MW497.59 g/mol
LogP1.58
Rot. Bonds7

About methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 162782352) has the molecular formula C22H32FN5O5S and a molecular weight of 497.59 g/mol. Its IUPAC name is methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID162782352
Molecular FormulaC22H32FN5O5S
Molecular Weight497.59 g/mol
Exact Mass497.21
IUPAC Namemethyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N2CCC2)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C22H32FN5O5S/c1-14-8-18(26-34(30,31)27-6-3-7-27)19(28(14)21(29)32-2)13-33-17-4-5-22(10-15(22)9-17)20-24-11-16(23)12-25-20/h11-12,14-15,17-19,26H,3-10,13H2,1-2H3/t14-,15-,17+,18+,19+,22-/m1/s1
InChIKeyDTNQHDYDRZFPRF-YQRBJHIPSA-N
XLogP1.58
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 162782352) is methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N2CCC2)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1.
What is the InChIKey of methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is DTNQHDYDRZFPRF-YQRBJHIPSA-N. The full InChI is InChI=1S/C22H32FN5O5S/c1-14-8-18(26-34(30,31)27-6-3-7-27)19(28(14)21(29)32-2)13-33-17-4-5-22(10-15(22)9-17)20-24-11-16(23)12-25-20/h11-12,14-15,17-19,26H,3-10,13H2,1-2H3/t14-,15-,17+,18+,19+,22-/m1/s1.
What are the key properties of methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-3-(azetidin-1-ylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162782352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).