(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

C11H19F2NO5S — CID 87098828

IUPAC(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(F)F)C[C@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C11H19F2NO5S/c1-10(2,3)11(8(12)13)5-7(19-20(4,17)18)6-14(11)9(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)/t7-,11+/m0/s1
InChIKeyXVQMDQUODCHAGL-WRWORJQWSA-N
MW315.34 g/mol
LogP1.76
Rot. Bonds3

About (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (PubChem CID 87098828) has the molecular formula C11H19F2NO5S and a molecular weight of 315.34 g/mol. Its IUPAC name is (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
PubChem CID87098828
Molecular FormulaC11H19F2NO5S
Molecular Weight315.34 g/mol
Exact Mass315.10
IUPAC Name(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(F)F)C[C@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C11H19F2NO5S/c1-10(2,3)11(8(12)13)5-7(19-20(4,17)18)6-14(11)9(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)/t7-,11+/m0/s1
InChIKeyXVQMDQUODCHAGL-WRWORJQWSA-N
XLogP1.76
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (CID 87098828) is (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(C(F)F)C[C@H](OS(C)(=O)=O)CN1C(=O)O.
What is the InChIKey of (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The InChIKey is XVQMDQUODCHAGL-WRWORJQWSA-N. The full InChI is InChI=1S/C11H19F2NO5S/c1-10(2,3)11(8(12)13)5-7(19-20(4,17)18)6-14(11)9(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)/t7-,11+/m0/s1.
What are the key properties of (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid has a molecular weight of 315.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87098828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).