methyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate

C18H25NO6S — CID 139800645

IUPACmethyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)C(=O)N(CCCc2ccccc2)[C@@H](OS(C)(=O)=O)C1C
InChIInChI=1S/C18H25NO6S/c1-13-15(25-26(4,22)23)19(16(20)18(13,2)17(21)24-3)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13,15H,8,11-12H2,1-4H3/t13?,15-,18-/m0/s1
InChIKeyCMTXPRCGQBJEAM-ARJFZQPCSA-N
MW383.47 g/mol
LogP1.58
Rot. Bonds7

About methyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate

methyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate (PubChem CID 139800645) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
PubChem CID139800645
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Namemethyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)C(=O)N(CCCc2ccccc2)[C@@H](OS(C)(=O)=O)C1C
InChIInChI=1S/C18H25NO6S/c1-13-15(25-26(4,22)23)19(16(20)18(13,2)17(21)24-3)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13,15H,8,11-12H2,1-4H3/t13?,15-,18-/m0/s1
InChIKeyCMTXPRCGQBJEAM-ARJFZQPCSA-N
XLogP1.58
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139800754
methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate
CID 57198466
methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139800660
methyl 1-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 86231403
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
3-methyl-4-phenoxy-1-(6-phenylhexyl)azetidin-2-one
CID 57141330
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 95291535
(1S)-N-(3-methoxypropyl)-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 92714959
methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139800613
methyl 2-[(2R)-3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetate
CID 34534079
1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid
CID 17365969

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate (CID 139800645) is methyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate is COC(=O)[C@]1(C)C(=O)N(CCCc2ccccc2)[C@@H](OS(C)(=O)=O)C1C.
What is the InChIKey of methyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?
The InChIKey is CMTXPRCGQBJEAM-ARJFZQPCSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-13-15(25-26(4,22)23)19(16(20)18(13,2)17(21)24-3)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13,15H,8,11-12H2,1-4H3/t13?,15-,18-/m0/s1.
What are the key properties of methyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?
methyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-3,4-dimethyl-5-methylsulfonyloxy-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 139800645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).