methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate

C19H26N2O7S — CID 163225362

IUPACmethyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(C)(=O)=O)CN1C(=O)CNC(=O)CCCOc1ccccc1
InChIInChI=1S/C19H26N2O7S/c1-27-19(24)16-11-15(29(2,25)26)13-21(16)18(23)12-20-17(22)9-6-10-28-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyCNGVBMBOEOBIDY-CVEARBPZSA-N
MW426.49 g/mol
LogP0.15
Rot. Bonds9

About methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate (PubChem CID 163225362) has the molecular formula C19H26N2O7S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
PubChem CID163225362
Molecular FormulaC19H26N2O7S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Namemethyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(C)(=O)=O)CN1C(=O)CNC(=O)CCCOc1ccccc1
InChIInChI=1S/C19H26N2O7S/c1-27-19(24)16-11-15(29(2,25)26)13-21(16)18(23)12-20-17(22)9-6-10-28-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyCNGVBMBOEOBIDY-CVEARBPZSA-N
XLogP0.15
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225769
1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 175438493
(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225428
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate
CID 170297077
benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163225698
(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175926769
benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163226594
butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 176760380
N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide
CID 110750055
4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 175438748

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate (CID 163225362) is methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](S(C)(=O)=O)CN1C(=O)CNC(=O)CCCOc1ccccc1.
What is the InChIKey of methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is CNGVBMBOEOBIDY-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26N2O7S/c1-27-19(24)16-11-15(29(2,25)26)13-21(16)18(23)12-20-17(22)9-6-10-28-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,20,22)/t15-,16+/m1/s1.
What are the key properties of methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 0.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 163225362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).