[5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate

C16H20F3N3O5S — CID 123505983

IUPAC[5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(C(=O)NC2(C#N)CC2)N(C(=O)C2(C(F)(F)F)CC2)C1
InChIInChI=1S/C16H20F3N3O5S/c1-28(25,26)27-8-10-6-11(12(23)21-14(9-20)2-3-14)22(7-10)13(24)15(4-5-15)16(17,18)19/h10-11H,2-8H2,1H3,(H,21,23)
InChIKeyOCEHTNLUJGOMIL-UHFFFAOYSA-N
MW423.41 g/mol
LogP0.69
Rot. Bonds6

About [5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate

[5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate (PubChem CID 123505983) has the molecular formula C16H20F3N3O5S and a molecular weight of 423.41 g/mol. Its IUPAC name is [5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate
PubChem CID123505983
Molecular FormulaC16H20F3N3O5S
Molecular Weight423.41 g/mol
Exact Mass423.11
IUPAC Name[5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(C(=O)NC2(C#N)CC2)N(C(=O)C2(C(F)(F)F)CC2)C1
InChIInChI=1S/C16H20F3N3O5S/c1-28(25,26)27-8-10-6-11(12(23)21-14(9-20)2-3-14)22(7-10)13(24)15(4-5-15)16(17,18)19/h10-11H,2-8H2,1H3,(H,21,23)
InChIKeyOCEHTNLUJGOMIL-UHFFFAOYSA-N
XLogP0.69
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate?
The IUPAC name of [5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate (CID 123505983) is [5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CC(C(=O)NC2(C#N)CC2)N(C(=O)C2(C(F)(F)F)CC2)C1.
What is the InChIKey of [5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate?
The InChIKey is OCEHTNLUJGOMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O5S/c1-28(25,26)27-8-10-6-11(12(23)21-14(9-20)2-3-14)22(7-10)13(24)15(4-5-15)16(17,18)19/h10-11H,2-8H2,1H3,(H,21,23).
What are the key properties of [5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate?
[5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate has a molecular weight of 423.41 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1-cyanocyclopropyl)carbamoyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 123505983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).