ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate

C20H25NO8S — CID 173394656

IUPACethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate
SMILESCCOC(=O)C=CCOC[C@@H]1C(=C=O)[C@@H](OS(C)(=O)=O)CN1OCc1ccccc1
InChIInChI=1S/C20H25NO8S/c1-3-27-20(23)10-7-11-26-15-18-17(13-22)19(29-30(2,24)25)12-21(18)28-14-16-8-5-4-6-9-16/h4-10,18-19H,3,11-12,14-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyZUKJQUZMIUBQOA-MOPGFXCFSA-N
MW439.49 g/mol
LogP1.04
Rot. Bonds11

About ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate

ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate (PubChem CID 173394656) has the molecular formula C20H25NO8S and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate
PubChem CID173394656
Molecular FormulaC20H25NO8S
Molecular Weight439.49 g/mol
Exact Mass439.13
IUPAC Nameethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate
SMILESCCOC(=O)C=CCOC[C@@H]1C(=C=O)[C@@H](OS(C)(=O)=O)CN1OCc1ccccc1
InChIInChI=1S/C20H25NO8S/c1-3-27-20(23)10-7-11-26-15-18-17(13-22)19(29-30(2,24)25)12-21(18)28-14-16-8-5-4-6-9-16/h4-10,18-19H,3,11-12,14-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyZUKJQUZMIUBQOA-MOPGFXCFSA-N
XLogP1.04
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate?
The IUPAC name of ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate (CID 173394656) is ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate.
What is the SMILES notation for ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate?
The canonical SMILES for ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate is CCOC(=O)C=CCOC[C@@H]1C(=C=O)[C@@H](OS(C)(=O)=O)CN1OCc1ccccc1.
What is the InChIKey of ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate?
The InChIKey is ZUKJQUZMIUBQOA-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H25NO8S/c1-3-27-20(23)10-7-11-26-15-18-17(13-22)19(29-30(2,24)25)12-21(18)28-14-16-8-5-4-6-9-16/h4-10,18-19H,3,11-12,14-15H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate?
ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate has a molecular weight of 439.49 g/mol, XLogP of 1.04, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate is sourced from PubChem (CID 173394656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).