methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate

C21H34N4O5S — CID 174072025

IUPACmethyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1CO[C@@H]1CC[C@@](C)(c2ncccn2)[C@H](C)C1
InChIInChI=1S/C21H34N4O5S/c1-14-11-16(7-8-21(14,3)19-22-9-6-10-23-19)30-13-18-17(24-31(5,27)28)12-15(2)25(18)20(26)29-4/h6,9-10,14-18,24H,7-8,11-13H2,1-5H3/t14-,15-,16-,17+,18+,21-/m1/s1
InChIKeyCJUQZXGGZZHLEB-PMLPCWDUSA-N
MW454.59 g/mol
LogP2.09
Rot. Bonds6

About methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate

methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate (PubChem CID 174072025) has the molecular formula C21H34N4O5S and a molecular weight of 454.59 g/mol. Its IUPAC name is methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
PubChem CID174072025
Molecular FormulaC21H34N4O5S
Molecular Weight454.59 g/mol
Exact Mass454.22
IUPAC Namemethyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1CO[C@@H]1CC[C@@](C)(c2ncccn2)[C@H](C)C1
InChIInChI=1S/C21H34N4O5S/c1-14-11-16(7-8-21(14,3)19-22-9-6-10-23-19)30-13-18-17(24-31(5,27)28)12-15(2)25(18)20(26)29-4/h6,9-10,14-18,24H,7-8,11-13H2,1-5H3/t14-,15-,16-,17+,18+,21-/m1/s1
InChIKeyCJUQZXGGZZHLEB-PMLPCWDUSA-N
XLogP2.09
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

(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
(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
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)-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-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782498
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)-2-[[6-(5-fluoropyrimidin-2-yl)-1-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
CID 168800521
methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
CID 162735104
propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 154681456
ethyl (2S,3R,5S)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054637
methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 154622487
methyl (2R,3S)-5-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054605

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate (CID 174072025) is methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1CO[C@@H]1CC[C@@](C)(c2ncccn2)[C@H](C)C1.
What is the InChIKey of methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is CJUQZXGGZZHLEB-PMLPCWDUSA-N. The full InChI is InChI=1S/C21H34N4O5S/c1-14-11-16(7-8-21(14,3)19-22-9-6-10-23-19)30-13-18-17(24-31(5,27)28)12-15(2)25(18)20(26)29-4/h6,9-10,14-18,24H,7-8,11-13H2,1-5H3/t14-,15-,16-,17+,18+,21-/m1/s1.
What are the key properties of methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 454.59 g/mol, XLogP of 2.09, 6 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-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 174072025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).