1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate

C24H29NO6S — CID 11476675

IUPAC1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](CS(=O)(=O)c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO6S/c1-24(2,3)31-22(26)21-14-19(17-32(28,29)20-12-8-5-9-13-20)15-25(21)23(27)30-16-18-10-6-4-7-11-18/h4-13,19,21H,14-17H2,1-3H3/t19-,21+/m1/s1
InChIKeyVDJREXILGCSZSK-CTNGQTDRSA-N
MW459.56 g/mol
LogP3.83
Rot. Bonds6

About 1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 11476675) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID11476675
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](CS(=O)(=O)c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO6S/c1-24(2,3)31-22(26)21-14-19(17-32(28,29)20-12-8-5-9-13-20)15-25(21)23(27)30-16-18-10-6-4-7-11-18/h4-13,19,21H,14-17H2,1-3H3/t19-,21+/m1/s1
InChIKeyVDJREXILGCSZSK-CTNGQTDRSA-N
XLogP3.83
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate (CID 11476675) is 1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@H](CS(=O)(=O)c2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is VDJREXILGCSZSK-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-24(2,3)31-22(26)21-14-19(17-32(28,29)20-12-8-5-9-13-20)15-25(21)23(27)30-16-18-10-6-4-7-11-18/h4-13,19,21H,14-17H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 459.56 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11476675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).