tert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate

C13H23FN2O5S — CID 162342954

IUPACtert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@H](NC(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C13H23FN2O5S/c1-13(2,3)21-12(18)16-7-9(14)10(8-16)15-11(17)5-6-22(4,19)20/h9-10H,5-8H2,1-4H3,(H,15,17)/t9-,10-/m1/s1
InChIKeyZHVCHBOKSBECIB-NXEZZACHSA-N
MW338.40 g/mol
LogP0.49
Rot. Bonds4

About tert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate (PubChem CID 162342954) has the molecular formula C13H23FN2O5S and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate
PubChem CID162342954
Molecular FormulaC13H23FN2O5S
Molecular Weight338.40 g/mol
Exact Mass338.13
IUPAC Nametert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@H](NC(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C13H23FN2O5S/c1-13(2,3)21-12(18)16-7-9(14)10(8-16)15-11(17)5-6-22(4,19)20/h9-10H,5-8H2,1-4H3,(H,15,17)/t9-,10-/m1/s1
InChIKeyZHVCHBOKSBECIB-NXEZZACHSA-N
XLogP0.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate (CID 162342954) is tert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)[C@H](NC(=O)CCS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate?
The InChIKey is ZHVCHBOKSBECIB-NXEZZACHSA-N. The full InChI is InChI=1S/C13H23FN2O5S/c1-13(2,3)21-12(18)16-7-9(14)10(8-16)15-11(17)5-6-22(4,19)20/h9-10H,5-8H2,1-4H3,(H,15,17)/t9-,10-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162342954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).