tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate

C22H33NO6S — CID 147745670

IUPACtert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)CS(=O)(=O)Cc1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO6S/c1-16(19(24)15-30(26,27)14-17-10-7-6-8-11-17)20(28-5)18-12-9-13-23(18)21(25)29-22(2,3)4/h6-8,10-11,16,18,20H,9,12-15H2,1-5H3/t16-,18-,20+/m0/s1
InChIKeyHBFHFZWWIRNSOA-XKGZKEIXSA-N
MW439.57 g/mol
LogP3.22
Rot. Bonds8

About tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate (PubChem CID 147745670) has the molecular formula C22H33NO6S and a molecular weight of 439.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate
PubChem CID147745670
Molecular FormulaC22H33NO6S
Molecular Weight439.57 g/mol
Exact Mass439.20
IUPAC Nametert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)CS(=O)(=O)Cc1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO6S/c1-16(19(24)15-30(26,27)14-17-10-7-6-8-11-17)20(28-5)18-12-9-13-23(18)21(25)29-22(2,3)4/h6-8,10-11,16,18,20H,9,12-15H2,1-5H3/t16-,18-,20+/m0/s1
InChIKeyHBFHFZWWIRNSOA-XKGZKEIXSA-N
XLogP3.22
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 20777964
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CID 10257214
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tert-butyl (2R)-2-[(1S,2S)-2-(2-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate (CID 147745670) is tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate is CO[C@H]([C@@H](C)C(=O)CS(=O)(=O)Cc1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate?
The InChIKey is HBFHFZWWIRNSOA-XKGZKEIXSA-N. The full InChI is InChI=1S/C22H33NO6S/c1-16(19(24)15-30(26,27)14-17-10-7-6-8-11-17)20(28-5)18-12-9-13-23(18)21(25)29-22(2,3)4/h6-8,10-11,16,18,20H,9,12-15H2,1-5H3/t16-,18-,20+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate has a molecular weight of 439.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 147745670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).