benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

C21H31NO11S2 — CID 57247090

IUPACbenzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(COC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C21H31NO11S2/c1-4-30-20(23)11-19(33-35(3,27)28)15-29-14-17-10-18(32-34(2,25)26)12-22(17)21(24)31-13-16-8-6-5-7-9-16/h5-9,17-19H,4,10-15H2,1-3H3/t17-,18+,19?/m0/s1
InChIKeyVAVJYCIBIRPHTN-PAMZHZACSA-N
MW537.61 g/mol
LogP1.06
Rot. Bonds13

About benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 57247090) has the molecular formula C21H31NO11S2 and a molecular weight of 537.61 g/mol. Its IUPAC name is benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID57247090
Molecular FormulaC21H31NO11S2
Molecular Weight537.61 g/mol
Exact Mass537.13
IUPAC Namebenzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(COC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C21H31NO11S2/c1-4-30-20(23)11-19(33-35(3,27)28)15-29-14-17-10-18(32-34(2,25)26)12-22(17)21(24)31-13-16-8-6-5-7-9-16/h5-9,17-19H,4,10-15H2,1-3H3/t17-,18+,19?/m0/s1
InChIKeyVAVJYCIBIRPHTN-PAMZHZACSA-N
XLogP1.06
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867
(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18641549
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 11749045
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate
CID 18642547
benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773998
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 10572279
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
2-O-ethoxycarbonyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 25054909
benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 68862962
benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 73323760

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 57247090) is benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is CCOC(=O)CC(COC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is VAVJYCIBIRPHTN-PAMZHZACSA-N. The full InChI is InChI=1S/C21H31NO11S2/c1-4-30-20(23)11-19(33-35(3,27)28)15-29-14-17-10-18(32-34(2,25)26)12-22(17)21(24)31-13-16-8-6-5-7-9-16/h5-9,17-19H,4,10-15H2,1-3H3/t17-,18+,19?/m0/s1.
What are the key properties of benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 537.61 g/mol, XLogP of 1.06, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 57247090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).