1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

C17H23NO7S — CID 141131112

IUPAC1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)OC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO7S/c1-11-5-7-13(8-6-11)26(22,23)25-15(20)14-9-12(19)10-18(14)16(21)24-17(2,3)4/h5-8,12,14,19H,9-10H2,1-4H3/t12-,14+/m1/s1
InChIKeyCRDPXHYFRDIDLC-OCCSQVGLSA-N
MW385.44 g/mol
LogP1.60
Rot. Bonds3

About 1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 141131112) has the molecular formula C17H23NO7S and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID141131112
Molecular FormulaC17H23NO7S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Name1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)OC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO7S/c1-11-5-7-13(8-6-11)26(22,23)25-15(20)14-9-12(19)10-18(14)16(21)24-17(2,3)4/h5-8,12,14,19H,9-10H2,1-4H3/t12-,14+/m1/s1
InChIKeyCRDPXHYFRDIDLC-OCCSQVGLSA-N
XLogP1.60
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 162252898
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170266486
1-O-tert-butyl 2-O-(2-methylpropanoyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 123668646
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 175981919
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 141131112) is 1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate is Cc1ccc(S(=O)(=O)OC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is CRDPXHYFRDIDLC-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H23NO7S/c1-11-5-7-13(8-6-11)26(22,23)25-15(20)14-9-12(19)10-18(14)16(21)24-17(2,3)4/h5-8,12,14,19H,9-10H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 385.44 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 141131112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).