methyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate

C14H16N2O6S — CID 176527311

IUPACmethyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)NOC(=C=O)c1ccccc1
InChIInChI=1S/C14H16N2O6S/c1-21-14(18)12-8-5-9-16(12)23(19,20)15-22-13(10-17)11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-9H2,1H3/t12-/m0/s1
InChIKeyNVBVVUINQRYJBF-LBPRGKRZSA-N
MW340.36 g/mol
LogP0.26
Rot. Bonds6

About methyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate (PubChem CID 176527311) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is methyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate
PubChem CID176527311
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Namemethyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)NOC(=C=O)c1ccccc1
InChIInChI=1S/C14H16N2O6S/c1-21-14(18)12-8-5-9-16(12)23(19,20)15-22-13(10-17)11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-9H2,1H3/t12-/m0/s1
InChIKeyNVBVVUINQRYJBF-LBPRGKRZSA-N
XLogP0.26
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 43624427
methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate
CID 168653448
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
methyl 1-(2-methylpropylsulfamoyl)piperidine-2-carboxylate
CID 114816360
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate
CID 91978394
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 1-(2-methoxyphenyl)sulfonylpiperidine-2-carboxylate
CID 115279294
2-methoxy-2-phenylethenone
CID 11819198
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate (CID 176527311) is methyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)NOC(=C=O)c1ccccc1.
What is the InChIKey of methyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate?
The InChIKey is NVBVVUINQRYJBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O6S/c1-21-14(18)12-8-5-9-16(12)23(19,20)15-22-13(10-17)11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-9H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2-oxo-1-phenylethenoxy)sulfamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 176527311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).