prop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate

C14H19N3O5S — CID 54428075

IUPACprop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1Cc1cncnc1
InChIInChI=1S/C14H19N3O5S/c1-3-4-21-14(18)17-9-13(22-23(2,19)20)6-12(17)5-11-7-15-10-16-8-11/h3,7-8,10,12-13H,1,4-6,9H2,2H3/t12-,13-/m1/s1
InChIKeyWFNPDUHBQMJZAK-CHWSQXEVSA-N
MW341.39 g/mol
LogP0.76
Rot. Bonds6

About prop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate

prop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 54428075) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID54428075
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Nameprop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1Cc1cncnc1
InChIInChI=1S/C14H19N3O5S/c1-3-4-21-14(18)17-9-13(22-23(2,19)20)6-12(17)5-11-7-15-10-16-8-11/h3,7-8,10,12-13H,1,4-6,9H2,2H3/t12-,13-/m1/s1
InChIKeyWFNPDUHBQMJZAK-CHWSQXEVSA-N
XLogP0.76
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate (CID 54428075) is prop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1Cc1cncnc1.
What is the InChIKey of prop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is WFNPDUHBQMJZAK-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-3-4-21-14(18)17-9-13(22-23(2,19)20)6-12(17)5-11-7-15-10-16-8-11/h3,7-8,10,12-13H,1,4-6,9H2,2H3/t12-,13-/m1/s1.
What are the key properties of prop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-4-methylsulfonyloxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 54428075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).