(3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

C16H33NO6SSi — CID 87401878

IUPAC(3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C16H33NO6SSi/c1-15(2,3)13-12(23-25(8,9)16(4,5)6)11(22-24(7,20)21)10-17(13)14(18)19/h11-13H,10H2,1-9H3,(H,18,19)/t11-,12+,13?/m0/s1
InChIKeyRXBKSBLOICPWNI-LAGVYOHYSA-N
MW395.59 g/mol
LogP3.13
Rot. Bonds4

About (3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

(3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (PubChem CID 87401878) has the molecular formula C16H33NO6SSi and a molecular weight of 395.59 g/mol. Its IUPAC name is (3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
PubChem CID87401878
Molecular FormulaC16H33NO6SSi
Molecular Weight395.59 g/mol
Exact Mass395.18
IUPAC Name(3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C16H33NO6SSi/c1-15(2,3)13-12(23-25(8,9)16(4,5)6)11(22-24(7,20)21)10-17(13)14(18)19/h11-13H,10H2,1-9H3,(H,18,19)/t11-,12+,13?/m0/s1
InChIKeyRXBKSBLOICPWNI-LAGVYOHYSA-N
XLogP3.13
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (CID 87401878) is (3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OS(C)(=O)=O)CN1C(=O)O.
What is the InChIKey of (3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The InChIKey is RXBKSBLOICPWNI-LAGVYOHYSA-N. The full InChI is InChI=1S/C16H33NO6SSi/c1-15(2,3)13-12(23-25(8,9)16(4,5)6)11(22-24(7,20)21)10-17(13)14(18)19/h11-13H,10H2,1-9H3,(H,18,19)/t11-,12+,13?/m0/s1.
What are the key properties of (3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
(3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid has a molecular weight of 395.59 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87401878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).