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

C20H28BrFN4O5S — CID 162782409

IUPACmethyl (2R,3S,5R)-2-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)CF)[C@@H]1COC1CCC2(c3ncc(Br)cn3)CC2C1
InChIInChI=1S/C20H28BrFN4O5S/c1-12-5-16(25-32(28,29)11-22)17(26(12)19(27)30-2)10-31-15-3-4-20(7-13(20)6-15)18-23-8-14(21)9-24-18/h8-9,12-13,15-17,25H,3-7,10-11H2,1-2H3/t12-,13?,15?,16+,17+,20?/m1/s1
InChIKeyIWAJMXZECWYBTO-MKLSPKEASA-N
MW535.44 g/mol
LogP2.51
Rot. Bonds7

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

methyl (2R,3S,5R)-2-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate (PubChem CID 162782409) has the molecular formula C20H28BrFN4O5S and a molecular weight of 535.44 g/mol. Its IUPAC name is methyl (2R,3S,5R)-2-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-2-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
PubChem CID162782409
Molecular FormulaC20H28BrFN4O5S
Molecular Weight535.44 g/mol
Exact Mass534.09
IUPAC Namemethyl (2R,3S,5R)-2-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)CF)[C@@H]1COC1CCC2(c3ncc(Br)cn3)CC2C1
InChIInChI=1S/C20H28BrFN4O5S/c1-12-5-16(25-32(28,29)11-22)17(26(12)19(27)30-2)10-31-15-3-4-20(7-13(20)6-15)18-23-8-14(21)9-24-18/h8-9,12-13,15-17,25H,3-7,10-11H2,1-2H3/t12-,13?,15?,16+,17+,20?/m1/s1
InChIKeyIWAJMXZECWYBTO-MKLSPKEASA-N
XLogP2.51
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

US11680060, Example 38
CID 162782330
US11680060, Example 124
CID 162782355
US11680060, Example 55
CID 162782380
US11680060, Example 161
CID 162782389
US11680060, Example 125
CID 162782391
US11680060, Example 79
CID 162782392
US11680060, Example 112
CID 162782396
US11680060, Example 118
CID 162782400
US11680060, Example 129
CID 162782413
US11680060, Example 113
CID 162782430
US11680060, Example 59
CID 162782442
US11680060, Example 63
CID 162782446

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-2-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-2-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate (CID 162782409) is methyl (2R,3S,5R)-2-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-2-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-2-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)CF)[C@@H]1COC1CCC2(c3ncc(Br)cn3)CC2C1.
What is the InChIKey of methyl (2R,3S,5R)-2-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is IWAJMXZECWYBTO-MKLSPKEASA-N. The full InChI is InChI=1S/C20H28BrFN4O5S/c1-12-5-16(25-32(28,29)11-22)17(26(12)19(27)30-2)10-31-15-3-4-20(7-13(20)6-15)18-23-8-14(21)9-24-18/h8-9,12-13,15-17,25H,3-7,10-11H2,1-2H3/t12-,13?,15?,16+,17+,20?/m1/s1.
What are the key properties of methyl (2R,3S,5R)-2-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-2-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 535.44 g/mol, XLogP of 2.51, 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-[[6-(5-bromopyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162782409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).