methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate

C22H28N2O10S — CID 40785750

IUPACmethyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H28N2O10S/c1-31-21(27)14-4-6-23(7-5-14)20(26)13-34-22(28)17-10-15(25)12-24(17)35(29,30)16-2-3-18-19(11-16)33-9-8-32-18/h2-3,11,14-15,17,25H,4-10,12-13H2,1H3/t15-,17+/m1/s1
InChIKeyLCQHYJSIMFPOND-WBVHZDCISA-N
MW512.54 g/mol
LogP-0.46
Rot. Bonds6

About methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 40785750) has the molecular formula C22H28N2O10S and a molecular weight of 512.54 g/mol. Its IUPAC name is methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID40785750
Molecular FormulaC22H28N2O10S
Molecular Weight512.54 g/mol
Exact Mass512.15
IUPAC Namemethyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H28N2O10S/c1-31-21(27)14-4-6-23(7-5-14)20(26)13-34-22(28)17-10-15(25)12-24(17)35(29,30)16-2-3-18-19(11-16)33-9-8-32-18/h2-3,11,14-15,17,25H,4-10,12-13H2,1H3/t15-,17+/m1/s1
InChIKeyLCQHYJSIMFPOND-WBVHZDCISA-N
XLogP-0.46
TPSA148.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 2105454
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55935438
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 2085762
(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 2424187
(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 11869800
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 98364057
methyl 1-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 8012185
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307662
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate
CID 133121013
[2-(cyclopropylamino)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934570

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate (CID 40785750) is methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is LCQHYJSIMFPOND-WBVHZDCISA-N. The full InChI is InChI=1S/C22H28N2O10S/c1-31-21(27)14-4-6-23(7-5-14)20(26)13-34-22(28)17-10-15(25)12-24(17)35(29,30)16-2-3-18-19(11-16)33-9-8-32-18/h2-3,11,14-15,17,25H,4-10,12-13H2,1H3/t15-,17+/m1/s1.
What are the key properties of methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 512.54 g/mol, XLogP of -0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 40785750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).