(2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

C19H24N2O7S — CID 87601010

IUPAC(2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(CN2C(=O)c3ccccc3C2=O)C[C@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C19H24N2O7S/c1-18(2,3)19(9-12(28-29(4,26)27)10-21(19)17(24)25)11-20-15(22)13-7-5-6-8-14(13)16(20)23/h5-8,12H,9-11H2,1-4H3,(H,24,25)/t12-,19-/m0/s1
InChIKeyKGFQNKKYLZYRAS-BUXKBTBVSA-N
MW424.48 g/mol
LogP1.80
Rot. Bonds4

About (2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

(2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (PubChem CID 87601010) has the molecular formula C19H24N2O7S and a molecular weight of 424.48 g/mol. Its IUPAC name is (2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
PubChem CID87601010
Molecular FormulaC19H24N2O7S
Molecular Weight424.48 g/mol
Exact Mass424.13
IUPAC Name(2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(CN2C(=O)c3ccccc3C2=O)C[C@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C19H24N2O7S/c1-18(2,3)19(9-12(28-29(4,26)27)10-21(19)17(24)25)11-20-15(22)13-7-5-6-8-14(13)16(20)23/h5-8,12H,9-11H2,1-4H3,(H,24,25)/t12-,19-/m0/s1
InChIKeyKGFQNKKYLZYRAS-BUXKBTBVSA-N
XLogP1.80
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (CID 87601010) is (2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is CC(C)(C)[C@@]1(CN2C(=O)c3ccccc3C2=O)C[C@H](OS(C)(=O)=O)CN1C(=O)O.
What is the InChIKey of (2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The InChIKey is KGFQNKKYLZYRAS-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H24N2O7S/c1-18(2,3)19(9-12(28-29(4,26)27)10-21(19)17(24)25)11-20-15(22)13-7-5-6-8-14(13)16(20)23/h5-8,12H,9-11H2,1-4H3,(H,24,25)/t12-,19-/m0/s1.
What are the key properties of (2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
(2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87601010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).