methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate

C20H29NO6S — CID 57198466

IUPACmethyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1C[C@@H](COS(C)(=O)=O)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C20H29NO6S/c1-26-19(22)12-6-11-17-14-18(15-27-28(2,24)25)21(20(17)23)13-7-10-16-8-4-3-5-9-16/h3-5,8-9,17-18H,6-7,10-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyXNKGSQVVSPUVEP-MSOLQXFVSA-N
MW411.52 g/mol
LogP2.16
Rot. Bonds11

About methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate

methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate (PubChem CID 57198466) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate
PubChem CID57198466
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Namemethyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1C[C@@H](COS(C)(=O)=O)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C20H29NO6S/c1-26-19(22)12-6-11-17-14-18(15-27-28(2,24)25)21(20(17)23)13-7-10-16-8-4-3-5-9-16/h3-5,8-9,17-18H,6-7,10-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyXNKGSQVVSPUVEP-MSOLQXFVSA-N
XLogP2.16
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 70045419
methyl 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863664
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863979
methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 23360762
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22863722
3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid
CID 57170632
methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863977
3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid
CID 22863477
(3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one
CID 57032456
ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 70043824
2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57254366
methyl 2-[(3S,5S)-5-[[4-[(4-carbamimidoylbenzoyl)amino]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863682

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate?
The IUPAC name of methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate (CID 57198466) is methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate?
The canonical SMILES for methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate is COC(=O)CCC[C@@H]1C[C@@H](COS(C)(=O)=O)N(CCCc2ccccc2)C1=O.
What is the InChIKey of methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate?
The InChIKey is XNKGSQVVSPUVEP-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-26-19(22)12-6-11-17-14-18(15-27-28(2,24)25)21(20(17)23)13-7-10-16-8-4-3-5-9-16/h3-5,8-9,17-18H,6-7,10-15H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate?
methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate has a molecular weight of 411.52 g/mol, XLogP of 2.16, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate is sourced from PubChem (CID 57198466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).