methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

C22H34FN3O5S — CID 154622552

IUPACmethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1CO[C@@H]1CC[C@H](c2ccccc2)CC1F
InChIInChI=1S/C22H34FN3O5S/c1-15-12-19(24-32(28,29)25(2)3)20(26(15)22(27)30-4)14-31-21-11-10-17(13-18(21)23)16-8-6-5-7-9-16/h5-9,15,17-21,24H,10-14H2,1-4H3/t15-,17+,18?,19+,20+,21-/m1/s1
InChIKeyMHJLNHMBGXXTOT-DFBUTHPASA-N
MW471.60 g/mol
LogP2.67
Rot. Bonds7

About methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 154622552) has the molecular formula C22H34FN3O5S and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID154622552
Molecular FormulaC22H34FN3O5S
Molecular Weight471.60 g/mol
Exact Mass471.22
IUPAC Namemethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1CO[C@@H]1CC[C@H](c2ccccc2)CC1F
InChIInChI=1S/C22H34FN3O5S/c1-15-12-19(24-32(28,29)25(2)3)20(26(15)22(27)30-4)14-31-21-11-10-17(13-18(21)23)16-8-6-5-7-9-16/h5-9,15,17-21,24H,10-14H2,1-4H3/t15-,17+,18?,19+,20+,21-/m1/s1
InChIKeyMHJLNHMBGXXTOT-DFBUTHPASA-N
XLogP2.67
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 154622552) is methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1CO[C@@H]1CC[C@H](c2ccccc2)CC1F.
What is the InChIKey of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is MHJLNHMBGXXTOT-DFBUTHPASA-N. The full InChI is InChI=1S/C22H34FN3O5S/c1-15-12-19(24-32(28,29)25(2)3)20(26(15)22(27)30-4)14-31-21-11-10-17(13-18(21)23)16-8-6-5-7-9-16/h5-9,15,17-21,24H,10-14H2,1-4H3/t15-,17+,18?,19+,20+,21-/m1/s1.
What are the key properties of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1R,4S)-2-fluoro-4-phenylcyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154622552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).