2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine

C23H46F2N4O5S — CID 163199718

IUPAC2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine
SMILESCC(C)C1CCC(OC[C@H]2[C@@H](NS(=O)(=O)N(C)C)C[C@@H](C)N2C(=O)OCC(F)F)CC1.CN(C)C
InChIInChI=1S/C20H37F2N3O5S.C3H9N/c1-13(2)15-6-8-16(9-7-15)29-11-18-17(23-31(27,28)24(4)5)10-14(3)25(18)20(26)30-12-19(21)22;1-4(2)3/h13-19,23H,6-12H2,1-5H3;1-3H3/t14-,15?,16?,17+,18+;/m1./s1
InChIKeyYFXCMQROQXQALA-MOYRANQISA-N
MW528.71 g/mol
LogP3.02
Rot. Bonds9

About 2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine

2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine (PubChem CID 163199718) has the molecular formula C23H46F2N4O5S and a molecular weight of 528.71 g/mol. Its IUPAC name is 2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine.

Molecular Properties

Compound Name2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine
PubChem CID163199718
Molecular FormulaC23H46F2N4O5S
Molecular Weight528.71 g/mol
Exact Mass528.32
IUPAC Name2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine
SMILESCC(C)C1CCC(OC[C@H]2[C@@H](NS(=O)(=O)N(C)C)C[C@@H](C)N2C(=O)OCC(F)F)CC1.CN(C)C
InChIInChI=1S/C20H37F2N3O5S.C3H9N/c1-13(2)15-6-8-16(9-7-15)29-11-18-17(23-31(27,28)24(4)5)10-14(3)25(18)20(26)30-12-19(21)22;1-4(2)3/h13-19,23H,6-12H2,1-5H3;1-3H3/t14-,15?,16?,17+,18+;/m1./s1
InChIKeyYFXCMQROQXQALA-MOYRANQISA-N
XLogP3.02
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.71
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine with MolForge

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Related Compounds

ethyl (2S,3R,5S)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054637
propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 154681456
(2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045997
methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 154622444
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045973
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-[[(1S,3S,4S)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622463
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155046047
(3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155060216
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
(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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine?
The IUPAC name of 2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine (CID 163199718) is 2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine.
What is the SMILES notation for 2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine?
The canonical SMILES for 2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine is CC(C)C1CCC(OC[C@H]2[C@@H](NS(=O)(=O)N(C)C)C[C@@H](C)N2C(=O)OCC(F)F)CC1.CN(C)C.
What is the InChIKey of 2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine?
The InChIKey is YFXCMQROQXQALA-MOYRANQISA-N. The full InChI is InChI=1S/C20H37F2N3O5S.C3H9N/c1-13(2)15-6-8-16(9-7-15)29-11-18-17(23-31(27,28)24(4)5)10-14(3)25(18)20(26)30-12-19(21)22;1-4(2)3/h13-19,23H,6-12H2,1-5H3;1-3H3/t14-,15?,16?,17+,18+;/m1./s1.
What are the key properties of 2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine?
2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine has a molecular weight of 528.71 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine is sourced from PubChem (CID 163199718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).