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

C22H33FN4O5S — CID 162782330

IUPACmethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)C(C)C)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C22H33FN4O5S/c1-13(2)33(29,30)26-18-7-14(3)27(21(28)31-4)19(18)12-32-17-5-6-22(9-15(22)8-17)20-24-10-16(23)11-25-20/h10-11,13-15,17-19,26H,5-9,12H2,1-4H3/t14-,15-,17+,18+,19+,22-/m1/s1
InChIKeyAXIGYRTVDAFBBR-YQRBJHIPSA-N
MW484.59 g/mol
LogP2.37
Rot. Bonds7

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

methyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate (PubChem CID 162782330) has the molecular formula C22H33FN4O5S and a molecular weight of 484.59 g/mol. Its IUPAC name is methyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate
PubChem CID162782330
Molecular FormulaC22H33FN4O5S
Molecular Weight484.59 g/mol
Exact Mass484.22
IUPAC Namemethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)C(C)C)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C22H33FN4O5S/c1-13(2)33(29,30)26-18-7-14(3)27(21(28)31-4)19(18)12-32-17-5-6-22(9-15(22)8-17)20-24-10-16(23)11-25-20/h10-11,13-15,17-19,26H,5-9,12H2,1-4H3/t14-,15-,17+,18+,19+,22-/m1/s1
InChIKeyAXIGYRTVDAFBBR-YQRBJHIPSA-N
XLogP2.37
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate (CID 162782330) is methyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)C(C)C)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1.
What is the InChIKey of methyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate?
The InChIKey is AXIGYRTVDAFBBR-YQRBJHIPSA-N. The full InChI is InChI=1S/C22H33FN4O5S/c1-13(2)33(29,30)26-18-7-14(3)27(21(28)31-4)19(18)12-32-17-5-6-22(9-15(22)8-17)20-24-10-16(23)11-25-20/h10-11,13-15,17-19,26H,5-9,12H2,1-4H3/t14-,15-,17+,18+,19+,22-/m1/s1.
What are the key properties of methyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate has a molecular weight of 484.59 g/mol, XLogP of 2.37, 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)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-(propan-2-ylsulfonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162782330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).