(1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate

C24H34F2N4O5S — CID 163566190

IUPAC(1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@H](CO[C@H]2CC[C@]3(c4ncc(F)cn4)[C@H](C2)[C@@H]3C)N1C(=O)OCC1(F)CC1
InChIInChI=1S/C24H34F2N4O5S/c1-14-8-19(29-36(3,32)33)20(30(14)22(31)35-13-23(26)6-7-23)12-34-17-4-5-24(15(2)18(24)9-17)21-27-10-16(25)11-28-21/h10-11,14-15,17-20,29H,4-9,12-13H2,1-3H3/t14-,15+,17+,18-,19+,20+,24-/m1/s1
InChIKeyFVJWUIZDRJRRQD-XSHPLTJISA-N
MW528.62 g/mol
LogP2.71
Rot. Bonds8

About (1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate

(1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate (PubChem CID 163566190) has the molecular formula C24H34F2N4O5S and a molecular weight of 528.62 g/mol. Its IUPAC name is (1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
PubChem CID163566190
Molecular FormulaC24H34F2N4O5S
Molecular Weight528.62 g/mol
Exact Mass528.22
IUPAC Name(1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@H](CO[C@H]2CC[C@]3(c4ncc(F)cn4)[C@H](C2)[C@@H]3C)N1C(=O)OCC1(F)CC1
InChIInChI=1S/C24H34F2N4O5S/c1-14-8-19(29-36(3,32)33)20(30(14)22(31)35-13-23(26)6-7-23)12-34-17-4-5-24(15(2)18(24)9-17)21-27-10-16(25)11-28-21/h10-11,14-15,17-20,29H,4-9,12-13H2,1-3H3/t14-,15+,17+,18-,19+,20+,24-/m1/s1
InChIKeyFVJWUIZDRJRRQD-XSHPLTJISA-N
XLogP2.71
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2,2-difluorocyclopropyl)methyl (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 162782442
2,2-difluoroethyl (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 162782542
methyl (2R,3S,5R)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782531
methyl (2R,3S,5R)-3-(ethylsulfonylamino)-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782519
methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
CID 174072025
methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782498
methyl (2R,3S,5R)-2-[[6-(5-fluoropyrimidin-2-yl)-1-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
CID 168800521
propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782526
propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782550
ethyl (2S,3R,5S)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054637
benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate
CID 175911516
methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
CID 162735104

Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of (1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate (CID 163566190) is (1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for (1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for (1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@H](NS(C)(=O)=O)[C@H](CO[C@H]2CC[C@]3(c4ncc(F)cn4)[C@H](C2)[C@@H]3C)N1C(=O)OCC1(F)CC1.
What is the InChIKey of (1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is FVJWUIZDRJRRQD-XSHPLTJISA-N. The full InChI is InChI=1S/C24H34F2N4O5S/c1-14-8-19(29-36(3,32)33)20(30(14)22(31)35-13-23(26)6-7-23)12-34-17-4-5-24(15(2)18(24)9-17)21-27-10-16(25)11-28-21/h10-11,14-15,17-20,29H,4-9,12-13H2,1-3H3/t14-,15+,17+,18-,19+,20+,24-/m1/s1.
What are the key properties of (1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
(1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 528.62 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 163566190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).