[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate

C22H30N2O8S — CID 51729748

IUPAC[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESC[C@@H]1CN(C(=O)[C@H](C)OC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1
InChIInChI=1S/C22H30N2O8S/c1-14-12-23(13-15(2)31-14)21(25)16(3)32-22(26)18-5-4-8-24(18)33(27,28)17-6-7-19-20(11-17)30-10-9-29-19/h6-7,11,14-16,18H,4-5,8-10,12-13H2,1-3H3/t14-,15+,16-,18+/m0/s1
InChIKeyFKVJFKLEZVESKB-UIBIWLFHSA-N
MW482.56 g/mol
LogP1.18
Rot. Bonds5

About [(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate

[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 51729748) has the molecular formula C22H30N2O8S and a molecular weight of 482.56 g/mol. Its IUPAC name is [(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID51729748
Molecular FormulaC22H30N2O8S
Molecular Weight482.56 g/mol
Exact Mass482.17
IUPAC Name[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESC[C@@H]1CN(C(=O)[C@H](C)OC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1
InChIInChI=1S/C22H30N2O8S/c1-14-12-23(13-15(2)31-14)21(25)16(3)32-22(26)18-5-4-8-24(18)33(27,28)17-6-7-19-20(11-17)30-10-9-29-19/h6-7,11,14-16,18H,4-5,8-10,12-13H2,1-3H3/t14-,15+,16-,18+/m0/s1
InChIKeyFKVJFKLEZVESKB-UIBIWLFHSA-N
XLogP1.18
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 124825743
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 26004128
[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 42900365
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 42900361
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 2577635
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate
CID 22110025
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534266
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide
CID 30381376
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 55310477

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate (CID 51729748) is [(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate is C[C@@H]1CN(C(=O)[C@H](C)OC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1.
What is the InChIKey of [(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is FKVJFKLEZVESKB-UIBIWLFHSA-N. The full InChI is InChI=1S/C22H30N2O8S/c1-14-12-23(13-15(2)31-14)21(25)16(3)32-22(26)18-5-4-8-24(18)33(27,28)17-6-7-19-20(11-17)30-10-9-29-19/h6-7,11,14-16,18H,4-5,8-10,12-13H2,1-3H3/t14-,15+,16-,18+/m0/s1.
What are the key properties of [(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 51729748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).