methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate

C17H23N3O7S — CID 10549666

IUPACmethyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate
SMILESCNC(=O)N1CC[C@@H](OC(=O)NS(=O)(=O)c2ccc(C)cc2)[C@H]1CC(=O)OC
InChIInChI=1S/C17H23N3O7S/c1-11-4-6-12(7-5-11)28(24,25)19-17(23)27-14-8-9-20(16(22)18-2)13(14)10-15(21)26-3/h4-7,13-14H,8-10H2,1-3H3,(H,18,22)(H,19,23)/t13-,14-/m1/s1
InChIKeyDILKXZLGKLRGNF-ZIAGYGMSSA-N
MW413.45 g/mol
LogP0.76
Rot. Bonds5

About methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate

methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate (PubChem CID 10549666) has the molecular formula C17H23N3O7S and a molecular weight of 413.45 g/mol. Its IUPAC name is methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate
PubChem CID10549666
Molecular FormulaC17H23N3O7S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Namemethyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate
SMILESCNC(=O)N1CC[C@@H](OC(=O)NS(=O)(=O)c2ccc(C)cc2)[C@H]1CC(=O)OC
InChIInChI=1S/C17H23N3O7S/c1-11-4-6-12(7-5-11)28(24,25)19-17(23)27-14-8-9-20(16(22)18-2)13(14)10-15(21)26-3/h4-7,13-14H,8-10H2,1-3H3,(H,18,22)(H,19,23)/t13-,14-/m1/s1
InChIKeyDILKXZLGKLRGNF-ZIAGYGMSSA-N
XLogP0.76
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate with MolForge

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Related Compounds

[(1S,2R)-2-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclopentyl] acetate
CID 10688596
[(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate
CID 11005717
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
2-methyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 3434753
4-methoxy-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110748344
4-N-methyl-1-N-(4-methylphenyl)sulfonylpiperidine-1,4-dicarboxamide
CID 110350771
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43835525
(4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 27055457
[(4R)-3,4-dihydro-2H-chromen-4-yl] N-(4-methylphenyl)sulfonylcarbamate
CID 7102005
methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
CID 101353972
[(1S,2R,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 98154207

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate (CID 10549666) is methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate is CNC(=O)N1CC[C@@H](OC(=O)NS(=O)(=O)c2ccc(C)cc2)[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate?
The InChIKey is DILKXZLGKLRGNF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23N3O7S/c1-11-4-6-12(7-5-11)28(24,25)19-17(23)27-14-8-9-20(16(22)18-2)13(14)10-15(21)26-3/h4-7,13-14H,8-10H2,1-3H3,(H,18,22)(H,19,23)/t13-,14-/m1/s1.
What are the key properties of methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate?
methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate has a molecular weight of 413.45 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 10549666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).