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

C22H31F3N4O5S — CID 162782446

IUPAC1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
SMILESCC(OC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1)C(F)F
InChIInChI=1S/C22H31F3N4O5S/c1-12-6-17(28-35(3,31)32)18(29(12)21(30)34-13(2)19(24)25)11-33-16-4-5-22(8-14(22)7-16)20-26-9-15(23)10-27-20/h9-10,12-14,16-19,28H,4-8,11H2,1-3H3/t12-,13?,14-,16+,17+,18+,22-/m1/s1
InChIKeyGLHBZLHNVZBENK-FKUXFOQXSA-N
MW520.57 g/mol
LogP2.61
Rot. Bonds8

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

1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate (PubChem CID 162782446) has the molecular formula C22H31F3N4O5S and a molecular weight of 520.57 g/mol. Its IUPAC name is 1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
PubChem CID162782446
Molecular FormulaC22H31F3N4O5S
Molecular Weight520.57 g/mol
Exact Mass520.20
IUPAC Name1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
SMILESCC(OC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1)C(F)F
InChIInChI=1S/C22H31F3N4O5S/c1-12-6-17(28-35(3,31)32)18(29(12)21(30)34-13(2)19(24)25)11-33-16-4-5-22(8-14(22)7-16)20-26-9-15(23)10-27-20/h9-10,12-14,16-19,28H,4-8,11H2,1-3H3/t12-,13?,14-,16+,17+,18+,22-/m1/s1
InChIKeyGLHBZLHNVZBENK-FKUXFOQXSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of 1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate (CID 162782446) is 1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for 1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for 1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate is CC(OC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1)C(F)F.
What is the InChIKey of 1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is GLHBZLHNVZBENK-FKUXFOQXSA-N. The full InChI is InChI=1S/C22H31F3N4O5S/c1-12-6-17(28-35(3,31)32)18(29(12)21(30)34-13(2)19(24)25)11-33-16-4-5-22(8-14(22)7-16)20-26-9-15(23)10-27-20/h9-10,12-14,16-19,28H,4-8,11H2,1-3H3/t12-,13?,14-,16+,17+,18+,22-/m1/s1.
What are the key properties of 1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 520.57 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropropan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162782446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).