(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid

C18H29FN6O5S — CID 155045979

IUPAC(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](COC2CCN(c3ncc(F)cn3)CC2)N1C(=O)O
InChIInChI=1S/C18H29FN6O5S/c1-12-8-15(22-31(28,29)23(2)3)16(25(12)18(26)27)11-30-14-4-6-24(7-5-14)17-20-9-13(19)10-21-17/h9-10,12,14-16,22H,4-8,11H2,1-3H3,(H,26,27)/t12-,15+,16+/m1/s1
InChIKeyKAQCKIDYRMOAGX-KCXAZCMYSA-N
MW460.53 g/mol
LogP0.51
Rot. Bonds7

About (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid

(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid (PubChem CID 155045979) has the molecular formula C18H29FN6O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
PubChem CID155045979
Molecular FormulaC18H29FN6O5S
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](COC2CCN(c3ncc(F)cn3)CC2)N1C(=O)O
InChIInChI=1S/C18H29FN6O5S/c1-12-8-15(22-31(28,29)23(2)3)16(25(12)18(26)27)11-30-14-4-6-24(7-5-14)17-20-9-13(19)10-21-17/h9-10,12,14-16,22H,4-8,11H2,1-3H3,(H,26,27)/t12-,15+,16+/m1/s1
InChIKeyKAQCKIDYRMOAGX-KCXAZCMYSA-N
XLogP0.51
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid (CID 155045979) is (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid is C[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](COC2CCN(c3ncc(F)cn3)CC2)N1C(=O)O.
What is the InChIKey of (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
The InChIKey is KAQCKIDYRMOAGX-KCXAZCMYSA-N. The full InChI is InChI=1S/C18H29FN6O5S/c1-12-8-15(22-31(28,29)23(2)3)16(25(12)18(26)27)11-30-14-4-6-24(7-5-14)17-20-9-13(19)10-21-17/h9-10,12,14-16,22H,4-8,11H2,1-3H3,(H,26,27)/t12-,15+,16+/m1/s1.
What are the key properties of (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155045979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).